(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H23ClN2O2 — CID 176941188

IUPAC(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CC(O)C2)c1
InChIInChI=1S/C18H23ClN2O2/c1-10-4-13-9-14(5-10)21(13)18(23)20-12-2-3-17(19)16(8-12)11-6-15(22)7-11/h2-3,8,10-11,13-15,22H,4-7,9H2,1H3,(H,20,23)/t10?,11?,13-,14?,15?/m0/s1
InChIKeyXXJQOOFQCOXSFR-QIUSFHBQSA-N
MW334.85 g/mol
LogP3.98
Rot. Bonds2

About (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941188) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941188
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CC(O)C2)c1
InChIInChI=1S/C18H23ClN2O2/c1-10-4-13-9-14(5-10)21(13)18(23)20-12-2-3-17(19)16(8-12)11-6-15(22)7-11/h2-3,8,10-11,13-15,22H,4-7,9H2,1H3,(H,20,23)/t10?,11?,13-,14?,15?/m0/s1
InChIKeyXXJQOOFQCOXSFR-QIUSFHBQSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Related Compounds

(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941268
(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941311
N-[3-(azetidin-1-yl)-4-chlorophenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941334
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
N-[3-cyclobutyl-4-(trifluoromethyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941395
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
(1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941381

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941188) is (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CC(O)C2)c1.
What is the InChIKey of (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is XXJQOOFQCOXSFR-QIUSFHBQSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-10-4-13-9-14(5-10)21(13)18(23)20-12-2-3-17(19)16(8-12)11-6-15(22)7-11/h2-3,8,10-11,13-15,22H,4-7,9H2,1H3,(H,20,23)/t10?,11?,13-,14?,15?/m0/s1.
What are the key properties of (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).