tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate

C27H51NO4 — CID 101360226

About tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate

tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (PubChem CID 101360226) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
• PubChem CID: 101360226
• Molecular Formula: C27H51NO4
• Molecular Weight: 453.71 g/mol
• Exact Mass: 453.38
• IUPAC Name: tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
• SMILES: C=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
• InChI: InChI=1S/C27H51NO4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24(31-27(6,7)30-23)22(9-2)28-25(29)32-26(3,4)5/h9,22-24H,2,8,10-21H2,1,3-7H3,(H,28,29)/t22-,23+,24-/m0/s1
• InChIKey: PACLPPPZYMNORV-VXNXHJTFSA-N
• XLogP: 7.68
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.71
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (CID 101360226) is tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is C=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.

What is the InChIKey of tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?

The InChIKey is PACLPPPZYMNORV-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H51NO4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24(31-27(6,7)30-23)22(9-2)28-25(29)32-26(3,4)5/h9,22-24H,2,8,10-21H2,1,3-7H3,(H,28,29)/t22-,23+,24-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?

tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate has a molecular weight of 453.71 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 101360226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).