(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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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).