[(1S,2S)-2-aminocyclohexyl] propanoate

C9H17NO2 — CID 67429872

IUPAC[(1S,2S)-2-aminocyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C9H17NO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyPRRUXMLCWIHYGQ-YUMQZZPRSA-N
MW171.24 g/mol
LogP1.21
Rot. Bonds2

About [(1S,2S)-2-aminocyclohexyl] propanoate

[(1S,2S)-2-aminocyclohexyl] propanoate (PubChem CID 67429872) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(1S,2S)-2-aminocyclohexyl] propanoate.

Molecular Properties

Compound Name[(1S,2S)-2-aminocyclohexyl] propanoate
PubChem CID67429872
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(1S,2S)-2-aminocyclohexyl] propanoate
SMILESCCC(=O)O[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C9H17NO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyPRRUXMLCWIHYGQ-YUMQZZPRSA-N
XLogP1.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Clavaminol F
CID 44424877
2-Aminododecan-3-yl acetate
CID 162975572
(S)-Cyclohexyl 2-aminopropanoate
CID 20598689
rac-(1R,2R)-2-ethoxycyclohexan-1-amine, trans
CID 36689169
Valine cyclohexyl ester
CID 53912388
l-Lysine isopropyl ester
CID 54152857
Norleucine isopropyl ester
CID 87300314
cyclohexyl (2S)-2-amino-3-fluoropropanoate
CID 54284079
[(1S,2R)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
CID 67352038
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
CID 67353134
[(1R,2R)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
CID 68775355
Cyclohexyl 2-(fluoroamino)propanoate
CID 144766632

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-aminocyclohexyl] propanoate?
The IUPAC name of [(1S,2S)-2-aminocyclohexyl] propanoate (CID 67429872) is [(1S,2S)-2-aminocyclohexyl] propanoate.
What is the SMILES notation for [(1S,2S)-2-aminocyclohexyl] propanoate?
The canonical SMILES for [(1S,2S)-2-aminocyclohexyl] propanoate is CCC(=O)O[C@H]1CCCC[C@@H]1N.
What is the InChIKey of [(1S,2S)-2-aminocyclohexyl] propanoate?
The InChIKey is PRRUXMLCWIHYGQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1S,2S)-2-aminocyclohexyl] propanoate?
[(1S,2S)-2-aminocyclohexyl] propanoate has a molecular weight of 171.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-aminocyclohexyl] propanoate is sourced from PubChem (CID 67429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).