1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one

C9H15NO — CID 178190936

IUPAC1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H15NO/c1-2-9(11)7-4-3-5-8(10)6-7/h2,7-8H,1,3-6,10H2/t7-,8+/m1/s1
InChIKeyPOVIFOMMGKJTIV-SFYZADRCSA-N
MW153.23 g/mol
LogP1.26
Rot. Bonds2

About 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one

1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one (PubChem CID 178190936) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
PubChem CID178190936
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H15NO/c1-2-9(11)7-4-3-5-8(10)6-7/h2,7-8H,1,3-6,10H2/t7-,8+/m1/s1
InChIKeyPOVIFOMMGKJTIV-SFYZADRCSA-N
XLogP1.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178194048
1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
CID 67326135
1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
1-(3-aminocyclohexyl)pent-4-en-1-one
CID 116568806
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
5-prop-2-enoylcyclooctane-1-carboxylic acid
CID 155138380
1-(3-methoxycyclohexyl)prop-2-en-1-one
CID 89089169
3-amino-N-but-3-en-2-ylcyclohexane-1-carboxamide
CID 115739612
3-aminocyclododecane-1-carboxylic acid
CID 71162813
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
CID 116568965

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one (CID 178190936) is 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one is C=CC(=O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one?
The InChIKey is POVIFOMMGKJTIV-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-9(11)7-4-3-5-8(10)6-7/h2,7-8H,1,3-6,10H2/t7-,8+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one?
1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one has a molecular weight of 153.23 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 178190936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).