1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C9H13NO — CID 177023986

IUPAC1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CCC1C2
InChIInChI=1S/C9H13NO/c1-2-9(11)10-6-7-3-4-8(10)5-7/h2,7-8H,1,3-6H2/t7-,8?/m0/s1
InChIKeyJWVRFPFTNOEDNS-JAMMHHFISA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds1

About 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 177023986) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID177023986
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CCC1C2
InChIInChI=1S/C9H13NO/c1-2-9(11)10-6-7-3-4-8(10)5-7/h2,7-8H,1,3-6H2/t7-,8?/m0/s1
InChIKeyJWVRFPFTNOEDNS-JAMMHHFISA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl(cyclobutyl)methanone
CID 130708819
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2,2-difluoroethanone
CID 103515712
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
CID 130729741
2-azabicyclo[2.2.1]heptan-2-yl-(1-methylcyclopropyl)methanone
CID 130635119
1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone
CID 129375093
N-methoxy-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130614903
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one
CID 107905003
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-piperidin-4-ylmethanone
CID 129375092
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[(2S)-piperidin-2-yl]methanone
CID 129393875
propan-2-yl 2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 116654809
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79607697
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylbutan-1-one
CID 79012311

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 177023986) is 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CCC1C2.
What is the InChIKey of 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is JWVRFPFTNOEDNS-JAMMHHFISA-N. The full InChI is InChI=1S/C9H13NO/c1-2-9(11)10-6-7-3-4-8(10)5-7/h2,7-8H,1,3-6H2/t7-,8?/m0/s1.
What are the key properties of 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 177023986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).