ethyl (3S)-3-aminocyclohexene-1-carboxylate

C9H15NO2 — CID 153367681

IUPACethyl (3S)-3-aminocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N)CCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h6,8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyTXZZWFKGSGTHNF-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds2

About ethyl (3S)-3-aminocyclohexene-1-carboxylate

ethyl (3S)-3-aminocyclohexene-1-carboxylate (PubChem CID 153367681) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (3S)-3-aminocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-aminocyclohexene-1-carboxylate
PubChem CID153367681
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (3S)-3-aminocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N)CCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h6,8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyTXZZWFKGSGTHNF-QMMMGPOBSA-N
XLogP0.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 1-cyclopentyl-3,4-dihydro-2H-pyridine-5-carboxylate
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ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
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ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
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ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-aminocyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S)-3-aminocyclohexene-1-carboxylate (CID 153367681) is ethyl (3S)-3-aminocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-aminocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-aminocyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](N)CCC1.
What is the InChIKey of ethyl (3S)-3-aminocyclohexene-1-carboxylate?
The InChIKey is TXZZWFKGSGTHNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h6,8H,2-5,10H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-aminocyclohexene-1-carboxylate?
ethyl (3S)-3-aminocyclohexene-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-aminocyclohexene-1-carboxylate is sourced from PubChem (CID 153367681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).