[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid

C18H24ClN3O3 — CID 67324806

IUPAC[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O3/c1-22(17(24)25)18(16(23)13-6-8-20-9-7-13)11-21-10-15(18)12-2-4-14(19)5-3-12/h2-5,13,15,20-21H,6-11H2,1H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyNXOFEKCQWSPXCV-MAUKXSAKSA-N
MW365.86 g/mol
LogP1.94
Rot. Bonds4

About [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 67324806) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID67324806
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O3/c1-22(17(24)25)18(16(23)13-6-8-20-9-7-13)11-21-10-15(18)12-2-4-14(19)5-3-12/h2-5,13,15,20-21H,6-11H2,1H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyNXOFEKCQWSPXCV-MAUKXSAKSA-N
XLogP1.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123955959
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123220097
ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 123300035
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176
[(3S,4R)-4-(4-fluorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123943814
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325908
[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123662592
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325341

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid (CID 67324806) is [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is NXOFEKCQWSPXCV-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-22(17(24)25)18(16(23)13-6-8-20-9-7-13)11-21-10-15(18)12-2-4-14(19)5-3-12/h2-5,13,15,20-21H,6-11H2,1H3,(H,24,25)/t15-,18+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 365.86 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 67324806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).