(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H38N4O6 — CID 16728021

IUPAC(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3ccccc3)C[C@@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H38N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2-16,29-30,41H,1,17-25H2/t29-,34-/m1/s1
InChIKeyZGZYCIASYFGTHB-ANHUGMMASA-N
MW598.70 g/mol
LogP4.84
Rot. Bonds10

About (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 16728021) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID16728021
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3ccccc3)C[C@@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H38N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2-16,29-30,41H,1,17-25H2/t29-,34-/m1/s1
InChIKeyZGZYCIASYFGTHB-ANHUGMMASA-N
XLogP4.84
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 16728021) is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3ccccc3)C[C@@]2(O)c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is ZGZYCIASYFGTHB-ANHUGMMASA-N. The full InChI is InChI=1S/C34H38N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2-16,29-30,41H,1,17-25H2/t29-,34-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 598.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 16728021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).