tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate

C27H40N4O5 — CID 90929428

About tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate

tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate (PubChem CID 90929428) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
• PubChem CID: 90929428
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(c1ccc(C=CC(=O)NOC2CCCCO2)cn1)[C@@H]1CCN(C2CCCC2)C1
• InChI: InChI=1S/C27H40N4O5/c1-27(2,3)35-26(33)31(22-15-16-30(19-22)21-8-4-5-9-21)23-13-11-20(18-28-23)12-14-24(32)29-36-25-10-6-7-17-34-25/h11-14,18,21-22,25H,4-10,15-17,19H2,1-3H3,(H,29,32)/t22-,25?/m1/s1
• InChIKey: QWGQBQGGEZRXIY-UFUCKMQHSA-N
• XLogP: 4.43
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.43
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-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate (CID 90929428) is tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(c1ccc(C=CC(=O)NOC2CCCCO2)cn1)[C@@H]1CCN(C2CCCC2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

The InChIKey is QWGQBQGGEZRXIY-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-27(2,3)35-26(33)31(22-15-16-30(19-22)21-8-4-5-9-21)23-13-11-20(18-28-23)12-14-24(32)29-36-25-10-6-7-17-34-25/h11-14,18,21-22,25H,4-10,15-17,19H2,1-3H3,(H,29,32)/t22-,25?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 4.43, 7 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-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90929428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).