[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid

C19H25ClFN3O3 — CID 123780917

IUPAC[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H25ClFN3O3/c1-2-24(19(26)27)17-11-23(18(25)12-5-7-22-8-6-12)10-14(17)13-3-4-15(20)16(21)9-13/h3-4,9,12,14,17,22H,2,5-8,10-11H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyHPQAPZDFHOSDEY-WMLDXEAASA-N
MW397.88 g/mol
LogP2.77
Rot. Bonds4

About [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123780917) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123780917
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H25ClFN3O3/c1-2-24(19(26)27)17-11-23(18(25)12-5-7-22-8-6-12)10-14(17)13-3-4-15(20)16(21)9-13/h3-4,9,12,14,17,22H,2,5-8,10-11H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyHPQAPZDFHOSDEY-WMLDXEAASA-N
XLogP2.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
[(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-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123994500
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312682
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247362
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123848281
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123854490
[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123411792
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid (CID 123780917) is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is HPQAPZDFHOSDEY-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-2-24(19(26)27)17-11-23(18(25)12-5-7-22-8-6-12)10-14(17)13-3-4-15(20)16(21)9-13/h3-4,9,12,14,17,22H,2,5-8,10-11H2,1H3,(H,26,27)/t14-,17+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 397.88 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).