[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid

C20H26ClN3O2 — CID 166720977

IUPAC[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC(C#N)(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C20H26ClN3O2/c1-2-24(19(25)26)18-8-11-23(13-18)17-6-9-20(14-22,10-7-17)15-4-3-5-16(21)12-15/h3-5,12,17-18H,2,6-11,13H2,1H3,(H,25,26)/t17?,18-,20?/m0/s1
InChIKeyXZFWDIYYIGTYFU-FDYSRKEFSA-N
MW375.90 g/mol
LogP4.12
Rot. Bonds4

About [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 166720977) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID166720977
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC(C#N)(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C20H26ClN3O2/c1-2-24(19(25)26)18-8-11-23(13-18)17-6-9-20(14-22,10-7-17)15-4-3-5-16(21)12-15/h3-5,12,17-18H,2,6-11,13H2,1H3,(H,25,26)/t17?,18-,20?/m0/s1
InChIKeyXZFWDIYYIGTYFU-FDYSRKEFSA-N
XLogP4.12
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 166720977) is [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H]1CCN(C2CCC(C#N)(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is XZFWDIYYIGTYFU-FDYSRKEFSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-2-24(19(25)26)18-8-11-23(13-18)17-6-9-20(14-22,10-7-17)15-4-3-5-16(21)12-15/h3-5,12,17-18H,2,6-11,13H2,1H3,(H,25,26)/t17?,18-,20?/m0/s1.
What are the key properties of [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 375.90 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 166720977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).