(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H35Cl2N3O4 — CID 67376536

IUPAC(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)[C@@]2(C(=O)N3CCCCC3C(=O)C3(C)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H35Cl2N3O4/c1-19-7-10-21(11-8-19)39-28(38)34(3)30(18-33-17-22(30)20-9-12-23(31)24(32)16-20)27(37)35-15-5-4-6-25(35)26(36)29(2)13-14-29/h7-12,16,22,25,33H,4-6,13-15,17-18H2,1-3H3/t22-,25?,30+/m1/s1
InChIKeyLPQRJALUUKHGJM-YFAULGLOSA-N
MW572.53 g/mol
LogP5.61
Rot. Bonds6

About (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67376536) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67376536
Molecular FormulaC30H35Cl2N3O4
Molecular Weight572.53 g/mol
Exact Mass571.20
IUPAC Name(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)[C@@]2(C(=O)N3CCCCC3C(=O)C3(C)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H35Cl2N3O4/c1-19-7-10-21(11-8-19)39-28(38)34(3)30(18-33-17-22(30)20-9-12-23(31)24(32)16-20)27(37)35-15-5-4-6-25(35)26(36)29(2)13-14-29/h7-12,16,22,25,33H,4-6,13-15,17-18H2,1-3H3/t22-,25?,30+/m1/s1
InChIKeyLPQRJALUUKHGJM-YFAULGLOSA-N
XLogP5.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67376536) is (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(OC(=O)N(C)[C@@]2(C(=O)N3CCCCC3C(=O)C3(C)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is LPQRJALUUKHGJM-YFAULGLOSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4/c1-19-7-10-21(11-8-19)39-28(38)34(3)30(18-33-17-22(30)20-9-12-23(31)24(32)16-20)27(37)35-15-5-4-6-25(35)26(36)29(2)13-14-29/h7-12,16,22,25,33H,4-6,13-15,17-18H2,1-3H3/t22-,25?,30+/m1/s1.
What are the key properties of (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 572.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67376536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).