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

C34H44N4O7 — CID 71588514

IUPAC(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-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)C3CCCC3)C[C@]2(O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C34H44N4O7/c1-3-18-37(33(40)45-23-25-8-12-30(13-9-25)38(42)43)29-16-19-35(20-17-29)21-28-22-36(32(39)26-6-4-5-7-26)24-34(28,41)27-10-14-31(44-2)15-11-27/h3,8-15,26,28-29,41H,1,4-7,16-24H2,2H3/t28-,34-/m0/s1
InChIKeyWRNRBNRYAMGPHA-GVYVVWIYSA-N
MW620.75 g/mol
LogP4.73
Rot. Bonds11

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

(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 71588514) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID71588514
Molecular FormulaC34H44N4O7
Molecular Weight620.75 g/mol
Exact Mass620.32
IUPAC Name(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-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)C3CCCC3)C[C@]2(O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C34H44N4O7/c1-3-18-37(33(40)45-23-25-8-12-30(13-9-25)38(42)43)29-16-19-35(20-17-29)21-28-22-36(32(39)26-6-4-5-7-26)24-34(28,41)27-10-14-31(44-2)15-11-27/h3,8-15,26,28-29,41H,1,4-7,16-24H2,2H3/t28-,34-/m0/s1
InChIKeyWRNRBNRYAMGPHA-GVYVVWIYSA-N
XLogP4.73
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 71588514) is (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-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)C3CCCC3)C[C@]2(O)c2ccc(OC)cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is WRNRBNRYAMGPHA-GVYVVWIYSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-3-18-37(33(40)45-23-25-8-12-30(13-9-25)38(42)43)29-16-19-35(20-17-29)21-28-22-36(32(39)26-6-4-5-7-26)24-34(28,41)27-10-14-31(44-2)15-11-27/h3,8-15,26,28-29,41H,1,4-7,16-24H2,2H3/t28-,34-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 620.75 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 71588514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).