tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

C58H106BrN3O13 — CID 160610468

About tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (PubChem CID 160610468) has the molecular formula C58H106BrN3O13 and a molecular weight of 1133.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• PubChem CID: 160610468
• Molecular Formula: C58H106BrN3O13
• Molecular Weight: 1133.40 g/mol
• Exact Mass: 1131.69
• IUPAC Name: tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• SMILES: CC(C)[C@@H](CBr)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1.CC(C)[C@@H](CO)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1.CC[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
• InChI: InChI=1S/C20H37NO4.C19H34BrNO4.C19H35NO5/c1-9-14(12(2)3)10-16(21-19(23)25-20(6,7)8)17-11-15(13(4)5)18(22)24-17;1-11(2)13(10-20)8-15(21-18(23)25-19(5,6)7)16-9-14(12(3)4)17(22)24-16;1-11(2)13(10-21)8-15(20-18(23)25-19(5,6)7)16-9-14(12(3)4)17(22)24-16/h12-17H,9-11H2,1-8H3,(H,21,23);11-16H,8-10H2,1-7H3,(H,21,23);11-16,21H,8-10H2,1-7H3,(H,20,23)/t14-,15-,16-,17-;2*13-,14+,15+,16+/m011/s1
• InChIKey: RFLJMFIUUQMISR-RMJHFBRCSA-N
• XLogP: 12.19
• TPSA: 214.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.40
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (CID 160610468) is tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is CC(C)[C@@H](CBr)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1.CC(C)[C@@H](CO)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1.CC[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C.

What is the InChIKey of tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The InChIKey is RFLJMFIUUQMISR-RMJHFBRCSA-N. The full InChI is InChI=1S/C20H37NO4.C19H34BrNO4.C19H35NO5/c1-9-14(12(2)3)10-16(21-19(23)25-20(6,7)8)17-11-15(13(4)5)18(22)24-17;1-11(2)13(10-20)8-15(21-18(23)25-19(5,6)7)16-9-14(12(3)4)17(22)24-16;1-11(2)13(10-21)8-15(20-18(23)25-19(5,6)7)16-9-14(12(3)4)17(22)24-16/h12-17H,9-11H2,1-8H3,(H,21,23);11-16H,8-10H2,1-7H3,(H,21,23);11-16,21H,8-10H2,1-7H3,(H,20,23)/t14-,15-,16-,17-;2*13-,14+,15+,16+/m011/s1.

What are the key properties of tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate has a molecular weight of 1133.40 g/mol, XLogP of 12.19, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is sourced from PubChem (CID 160610468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).