ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate

C21H29ClN2O3 — CID 156825696

IUPACethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate
SMILESCC.COC(=O)NC1CC(C(=O)N2CCC3(c4ccccc4)C(Cl)C3C2)C1
InChIInChI=1S/C19H23ClN2O3.C2H6/c1-25-18(24)21-14-9-12(10-14)17(23)22-8-7-19(15(11-22)16(19)20)13-5-3-2-4-6-13;1-2/h2-6,12,14-16H,7-11H2,1H3,(H,21,24);1-2H3
InChIKeyKXJFLVLIZAWHRB-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.55
Rot. Bonds3

About ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate

ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate (PubChem CID 156825696) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate
PubChem CID156825696
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nameethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate
SMILESCC.COC(=O)NC1CC(C(=O)N2CCC3(c4ccccc4)C(Cl)C3C2)C1
InChIInChI=1S/C19H23ClN2O3.C2H6/c1-25-18(24)21-14-9-12(10-14)17(23)22-8-7-19(15(11-22)16(19)20)13-5-3-2-4-6-13;1-2/h2-6,12,14-16H,7-11H2,1H3,(H,21,24);1-2H3
InChIKeyKXJFLVLIZAWHRB-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[6-[3-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]cyclobutyl]carbamate
CID 156825726
tert-butylbenzene;methyl N-[3-(piperidine-1-carbonyl)cyclobutyl]carbamate
CID 156864323
methyl N-[3-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]cyclobutyl]carbamate
CID 156864542
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
methyl N-[3-[4-(3-tert-butylphenyl)piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864304
methyl N-[3-[4-[4-(2-hydroxypropan-2-yl)phenyl]piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864271
methyl N-[3-[4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864343
(3S)-3-(4-methoxy-4-phenylpiperidine-1-carbonyl)piperidine-1-carboxamide
CID 97123681
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
CID 156825684
methyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564816
methyl N-[3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864335

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate?
The IUPAC name of ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate (CID 156825696) is ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate.
What is the SMILES notation for ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate?
The canonical SMILES for ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate is CC.COC(=O)NC1CC(C(=O)N2CCC3(c4ccccc4)C(Cl)C3C2)C1.
What is the InChIKey of ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate?
The InChIKey is KXJFLVLIZAWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3.C2H6/c1-25-18(24)21-14-9-12(10-14)17(23)22-8-7-19(15(11-22)16(19)20)13-5-3-2-4-6-13;1-2/h2-6,12,14-16H,7-11H2,1H3,(H,21,24);1-2H3.
What are the key properties of ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate?
ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate has a molecular weight of 392.93 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[3-(7-chloro-6-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)cyclobutyl]carbamate is sourced from PubChem (CID 156825696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).