[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C27H38ClN3O5 — CID 123854490

IUPAC[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CCOC(C)(C)C3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H38ClN3O5/c1-4-31(26(34)35)23-17-30(16-22(23)18-5-7-21(28)8-6-18)24(32)19-9-12-29(13-10-19)25(33)20-11-14-36-27(2,3)15-20/h5-8,19-20,22-23H,4,9-17H2,1-3H3,(H,34,35)/t20?,22-,23+/m0/s1
InChIKeyGQXTYWLRKKNBKW-XGELLPRESA-N
MW520.07 g/mol
LogP4.08
Rot. Bonds5

About [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123854490) has the molecular formula C27H38ClN3O5 and a molecular weight of 520.07 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123854490
Molecular FormulaC27H38ClN3O5
Molecular Weight520.07 g/mol
Exact Mass519.25
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CCOC(C)(C)C3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H38ClN3O5/c1-4-31(26(34)35)23-17-30(16-22(23)18-5-7-21(28)8-6-18)24(32)19-9-12-29(13-10-19)25(33)20-11-14-36-27(2,3)15-20/h5-8,19-20,22-23H,4,9-17H2,1-3H3,(H,34,35)/t20?,22-,23+/m0/s1
InChIKeyGQXTYWLRKKNBKW-XGELLPRESA-N
XLogP4.08
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123848281
[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123737498
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123666645
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methoxycyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312681
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-oxopiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67237922
cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312620

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123854490) is [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CCOC(C)(C)C3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is GQXTYWLRKKNBKW-XGELLPRESA-N. The full InChI is InChI=1S/C27H38ClN3O5/c1-4-31(26(34)35)23-17-30(16-22(23)18-5-7-21(28)8-6-18)24(32)19-9-12-29(13-10-19)25(33)20-11-14-36-27(2,3)15-20/h5-8,19-20,22-23H,4,9-17H2,1-3H3,(H,34,35)/t20?,22-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 520.07 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123854490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).