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

C9H17NO2 — CID 167029104

IUPAC(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one
SMILESCC(=O)[C@@H](O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H17NO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h7-9,12H,2-5,10H2,1H3/t7-,8+,9-/m1/s1
InChIKeyAHTFNAWRPNKPOY-HRDYMLBCSA-N
MW171.24 g/mol
LogP0.45
Rot. Bonds2

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

(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one (PubChem CID 167029104) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one
PubChem CID167029104
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one
SMILESCC(=O)[C@@H](O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H17NO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h7-9,12H,2-5,10H2,1H3/t7-,8+,9-/m1/s1
InChIKeyAHTFNAWRPNKPOY-HRDYMLBCSA-N
XLogP0.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminocyclohexyl)-2-hydroxyacetamide
CID 146666883
(2S)-2-[(1R,3R)-3-aminocyclohexyl]-2-hydroxyacetamide
CID 146666897
(3R)-3-propan-2-ylcyclohexan-1-amine
CID 55289191
2-(3-aminocyclohexyl)-N,N-dibutylpropanamide
CID 106592670
2-(3-aminocyclohexyl)-N-cyclopentylpropanamide
CID 106592608
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
2-(3-aminocyclohexyl)-N-butyl-N-(2-hydroxyethyl)propanamide
CID 106592757
1-(3-aminocyclohexyl)propane-1-sulfonic acid
CID 22073446
2-(3-aminocyclohexyl)-N-heptan-2-ylpropanamide
CID 106592721
2-cyclobutyl-2-hydroxyacetamide
CID 69459333

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one?
The IUPAC name of (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one (CID 167029104) is (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one.
What is the SMILES notation for (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one?
The canonical SMILES for (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one is CC(=O)[C@@H](O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one?
The InChIKey is AHTFNAWRPNKPOY-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h7-9,12H,2-5,10H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one?
(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one is sourced from PubChem (CID 167029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).