tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate

C31H42N4O5 — CID 87635911

About tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate

tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate (PubChem CID 87635911) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
• PubChem CID: 87635911
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
• SMILES: Cc1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)NOC4CCCCO4)nc3)C2)cc1C
• InChI: InChI=1S/C31H42N4O5/c1-22-9-10-24(18-23(22)2)20-34-16-15-27(21-34)35(30(37)39-31(3,4)5)26-13-11-25(32-19-26)12-14-28(36)33-40-29-8-6-7-17-38-29/h9-14,18-19,27,29H,6-8,15-17,20-21H2,1-5H3,(H,33,36)/b14-12+/t27-,29?/m1/s1
• InChIKey: MSNOMRWUTJILFK-ILTMJQMGSA-N
• XLogP: 5.30
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.30
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-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate (CID 87635911) is tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate is Cc1ccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(/C=C/C(=O)NOC4CCCCO4)nc3)C2)cc1C.

What is the InChIKey of tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

The InChIKey is MSNOMRWUTJILFK-ILTMJQMGSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-22-9-10-24(18-23(22)2)20-34-16-15-27(21-34)35(30(37)39-31(3,4)5)26-13-11-25(32-19-26)12-14-28(36)33-40-29-8-6-7-17-38-29/h9-14,18-19,27,29H,6-8,15-17,20-21H2,1-5H3,(H,33,36)/b14-12+/t27-,29?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate?

tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 5.30, 8 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-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 87635911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).