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

C30H40N4O6 — CID 91547921

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

tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate (PubChem CID 91547921) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
• PubChem CID: 91547921
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
• SMILES: COc1ccccc1CN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)NOC3CCCCO3)cn2)C1
• InChI: InChI=1S/C30H40N4O6/c1-30(2,3)39-29(36)34(24-16-17-33(21-24)20-23-9-5-6-10-25(23)37-4)26-14-12-22(19-31-26)13-15-27(35)32-40-28-11-7-8-18-38-28/h5-6,9-10,12-15,19,24,28H,7-8,11,16-18,20-21H2,1-4H3,(H,32,35)/t24-,28?/m1/s1
• InChIKey: YBLQYOFPZBAFIA-RIBGEGAISA-N
• XLogP: 4.69
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate (CID 91547921) is tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-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-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate is COc1ccccc1CN1CC[C@@H](N(C(=O)OC(C)(C)C)c2ccc(C=CC(=O)NOC3CCCCO3)cn2)C1.

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

The InChIKey is YBLQYOFPZBAFIA-RIBGEGAISA-N. The full InChI is InChI=1S/C30H40N4O6/c1-30(2,3)39-29(36)34(24-16-17-33(21-24)20-23-9-5-6-10-25(23)37-4)26-14-12-22(19-31-26)13-15-27(35)32-40-28-11-7-8-18-38-28/h5-6,9-10,12-15,19,24,28H,7-8,11,16-18,20-21H2,1-4H3,(H,32,35)/t24-,28?/m1/s1.

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

tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 91547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).