cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate

C9H17NO2 — CID 12636188

IUPACcis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1
InChIKeyVALZPPHHDRBGHU-SFYZADRCSA-N
MW171.24 g/mol
LogP1.07
Rot. Bonds2

About cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate

cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate (PubChem CID 12636188) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate
PubChem CID12636188
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namecis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1
InChIKeyVALZPPHHDRBGHU-SFYZADRCSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate (CID 12636188) is cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate?
The InChIKey is VALZPPHHDRBGHU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1.
What are the key properties of cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate?
cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 12636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).