(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

C28H30N4O5 — CID 6733849

About (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6733849) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 6733849
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
• SMILES: CCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc([N+](=O)[O-])c(OC)c4)C3)ccc21
• InChI: InChI=1S/C28H30N4O5/c1-3-31-24-7-5-4-6-22(24)23-14-19(8-10-25(23)31)16-30-13-12-21(17-30)29-28(33)37-18-20-9-11-26(32(34)35)27(15-20)36-2/h4-11,14-15,21H,3,12-13,16-18H2,1-2H3,(H,29,33)
• InChIKey: OAPVWKZLTPQQOM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 6733849) is (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is CCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc([N+](=O)[O-])c(OC)c4)C3)ccc21.

What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?

The InChIKey is OAPVWKZLTPQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-31-24-7-5-4-6-22(24)23-14-19(8-10-25(23)31)16-30-13-12-21(17-30)29-28(33)37-18-20-9-11-26(32(34)35)27(15-20)36-2/h4-11,14-15,21H,3,12-13,16-18H2,1-2H3,(H,29,33).

What are the key properties of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?

(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6733849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).