tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate

C28H44N4O5 — CID 91508363

About tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate

tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate (PubChem CID 91508363) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
• PubChem CID: 91508363
• Molecular Formula: C28H44N4O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.33
• IUPAC Name: tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
• SMILES: CCC(CC)CN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)NOC3CCCCO3)nc2)C1
• InChI: InChI=1S/C28H44N4O5/c1-6-21(7-2)19-31-16-15-24(20-31)32(27(34)36-28(3,4)5)23-13-11-22(29-18-23)12-14-25(33)30-37-26-10-8-9-17-35-26/h11-14,18,21,24,26H,6-10,15-17,19-20H2,1-5H3,(H,30,33)/t24-,26?/m1/s1
• InChIKey: QSZSRGZIIRXCSB-RMVMEJTISA-N
• XLogP: 4.92
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate (CID 91508363) is tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate is CCC(CC)CN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)NOC3CCCCO3)nc2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The InChIKey is QSZSRGZIIRXCSB-RMVMEJTISA-N. The full InChI is InChI=1S/C28H44N4O5/c1-6-21(7-2)19-31-16-15-24(20-31)32(27(34)36-28(3,4)5)23-13-11-22(29-18-23)12-14-25(33)30-37-26-10-8-9-17-35-26/h11-14,18,21,24,26H,6-10,15-17,19-20H2,1-5H3,(H,30,33)/t24-,26?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate has a molecular weight of 516.68 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 91508363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).