(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H21ClN2O2 — CID 176941268

IUPAC(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c([C@@H]2CCC2=O)c1
InChIInChI=1S/C18H21ClN2O2/c1-10-6-12-9-13(7-10)21(12)18(23)20-11-2-4-16(19)15(8-11)14-3-5-17(14)22/h2,4,8,10,12-14H,3,5-7,9H2,1H3,(H,20,23)/t10?,12-,13?,14-/m0/s1
InChIKeyHREQONRGWUENHS-YSOMNSGWSA-N
MW332.83 g/mol
LogP4.19
Rot. Bonds2

About (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941268) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941268
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c([C@@H]2CCC2=O)c1
InChIInChI=1S/C18H21ClN2O2/c1-10-6-12-9-13(7-10)21(12)18(23)20-11-2-4-16(19)15(8-11)14-3-5-17(14)22/h2,4,8,10,12-14H,3,5-7,9H2,1H3,(H,20,23)/t10?,12-,13?,14-/m0/s1
InChIKeyHREQONRGWUENHS-YSOMNSGWSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
(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-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-[3-cyclobutyl-4-(trifluoromethyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941395
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
N-(4-chloro-3-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223585
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
N-(4-chlorophenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide;propane
CID 176941389

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941268) is (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2C[C@H](C1)N2C(=O)Nc1ccc(Cl)c([C@@H]2CCC2=O)c1.
What is the InChIKey of (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is HREQONRGWUENHS-YSOMNSGWSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-10-6-12-9-13(7-10)21(12)18(23)20-11-2-4-16(19)15(8-11)14-3-5-17(14)22/h2,4,8,10,12-14H,3,5-7,9H2,1H3,(H,20,23)/t10?,12-,13?,14-/m0/s1.
What are the key properties of (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).