[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid

C19H23ClF2N2O3 — CID 90185326

IUPAC[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF2N2O3/c20-15-3-1-12(2-4-15)16-11-24(10-14(16)9-23-18(26)27)17(25)13-5-7-19(21,22)8-6-13/h1-4,13-14,16,23H,5-11H2,(H,26,27)/t14-,16-/m0/s1
InChIKeyISTREROASQDXTH-HOCLYGCPSA-N
MW400.85 g/mol
LogP3.98
Rot. Bonds4

About [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185326) has the molecular formula C19H23ClF2N2O3 and a molecular weight of 400.85 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID90185326
Molecular FormulaC19H23ClF2N2O3
Molecular Weight400.85 g/mol
Exact Mass400.14
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF2N2O3/c20-15-3-1-12(2-4-15)16-11-24(10-14(16)9-23-18(26)27)17(25)13-5-7-19(21,22)8-6-13/h1-4,13-14,16,23H,5-11H2,(H,26,27)/t14-,16-/m0/s1
InChIKeyISTREROASQDXTH-HOCLYGCPSA-N
XLogP3.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185558
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185271
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185205
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185305
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185504
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 46897740
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid (CID 90185326) is [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is ISTREROASQDXTH-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23ClF2N2O3/c20-15-3-1-12(2-4-15)16-11-24(10-14(16)9-23-18(26)27)17(25)13-5-7-19(21,22)8-6-13/h1-4,13-14,16,23H,5-11H2,(H,26,27)/t14-,16-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 400.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).