1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C14H26N2O — CID 153456620

IUPAC1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCC[C@H](C)C12CC1(C)CC(C(N)=O)N2
InChIInChI=1S/C14H26N2O/c1-4-5-6-7-10(2)14-9-13(14,3)8-11(16-14)12(15)17/h10-11,16H,4-9H2,1-3H3,(H2,15,17)/t10-,11?,13?,14?/m0/s1
InChIKeyDWKUXINZBQLHCO-LHDGGZGMSA-N
MW238.37 g/mol
LogP2.20
Rot. Bonds6

About 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153456620) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153456620
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCC[C@H](C)C12CC1(C)CC(C(N)=O)N2
InChIInChI=1S/C14H26N2O/c1-4-5-6-7-10(2)14-9-13(14,3)8-11(16-14)12(15)17/h10-11,16H,4-9H2,1-3H3,(H2,15,17)/t10-,11?,13?,14?/m0/s1
InChIKeyDWKUXINZBQLHCO-LHDGGZGMSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 66735461
1-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 153456737
1-(3-Fluoropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459682
1-[(3-Fluoropropylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459705
1-(2,2-Difluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459711
1-(Fluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459717
1-(2-Fluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459729
1-(3,3-Difluoropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 168853038
(2S,5R)-2-ethyl-1,9-diazaspiro[4.5]decan-10-one
CID 53254510
(2S,4S)-4-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 165940921
(5-Cyclopropylpyrrolidin-2-yl)-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 166272960
4-Ethyl-7,7-dimethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 21354406

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153456620) is 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCCC[C@H](C)C12CC1(C)CC(C(N)=O)N2.
What is the InChIKey of 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DWKUXINZBQLHCO-LHDGGZGMSA-N. The full InChI is InChI=1S/C14H26N2O/c1-4-5-6-7-10(2)14-9-13(14,3)8-11(16-14)12(15)17/h10-11,16H,4-9H2,1-3H3,(H2,15,17)/t10-,11?,13?,14?/m0/s1.
What are the key properties of 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 238.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-heptan-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153456620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).