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

C24H31F2N3O4 — CID 123608828

IUPAC[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N3O4/c1-3-29(23(32)33)20-14-28(13-17(20)16-4-5-18(25)19(26)12-16)21(30)15-6-10-27(11-7-15)22(31)24(2)8-9-24/h4-5,12,15,17,20H,3,6-11,13-14H2,1-2H3,(H,32,33)/t17-,20+/m0/s1
InChIKeyCGSKNARMDJKEEB-FXAWDEMLSA-N
MW463.53 g/mol
LogP3.30
Rot. Bonds5

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

[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123608828) has the molecular formula C24H31F2N3O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123608828
Molecular FormulaC24H31F2N3O4
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N3O4/c1-3-29(23(32)33)20-14-28(13-17(20)16-4-5-18(25)19(26)12-16)21(30)15-6-10-27(11-7-15)22(31)24(2)8-9-24/h4-5,12,15,17,20H,3,6-11,13-14H2,1-2H3,(H,32,33)/t17-,20+/m0/s1
InChIKeyCGSKNARMDJKEEB-FXAWDEMLSA-N
XLogP3.30
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885861
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylacetamide
CID 49862426
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylacetamide
CID 49862378
N-{3-[4-(4-fluorobenzyl)-1-piperidinyl]-3-oxopropyl}-N,1-dimethyl-3-pyrrolidinamine
CID 70739051
4-{[3-(4-Fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-isopropylpiperidine
CID 72911386
1-(Cyclopropylcarbonyl)-4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}piperidine
CID 72923993
Cyclopropyl-[3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 83283781
3-{4-[2-(2-Fluorophenyl)acetyl]piperazino}-1-isopentyl-2-pyrrolidinone
CID 91925871
1-[(3R,3AS,9AR)-1-Cyclopropanecarbonyl-3-(3-fluorophenyl)-octahydro-2H-pyrrolo[3,2-B]azocin-4-YL]ethanone
CID 92549264
(3R,3AS,9AR)-4-Cyclopropanecarbonyl-3-(3-fluorophenyl)-1-methyl-octahydro-2H-pyrrolo[3,2-B]azocine
CID 92609187
1-(2-Phenylethyl)-4-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 53181873
4-[(4-Ethylpiperazin-1-yl)carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 16485861

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123608828) is [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is CGSKNARMDJKEEB-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H31F2N3O4/c1-3-29(23(32)33)20-14-28(13-17(20)16-4-5-18(25)19(26)12-16)21(30)15-6-10-27(11-7-15)22(31)24(2)8-9-24/h4-5,12,15,17,20H,3,6-11,13-14H2,1-2H3,(H,32,33)/t17-,20+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 463.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123608828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).