(3S)-4-azaniumyl-3-cyclohexylbutanoate

C10H19NO2 — CID 8000612

IUPAC(3S)-4-azaniumyl-3-cyclohexylbutanoate
SMILES[NH3+]C[C@@H](CC(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H19NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h8-9H,1-7,11H2,(H,12,13)/t9-/m1/s1
InChIKeyCOWRXQGSKBKNDU-SECBINFHSA-N
MW185.27 g/mol
LogP-0.44
Rot. Bonds4

About (3S)-4-azaniumyl-3-cyclohexylbutanoate

(3S)-4-azaniumyl-3-cyclohexylbutanoate (PubChem CID 8000612) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3S)-4-azaniumyl-3-cyclohexylbutanoate.

Molecular Properties

Compound Name(3S)-4-azaniumyl-3-cyclohexylbutanoate
PubChem CID8000612
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3S)-4-azaniumyl-3-cyclohexylbutanoate
SMILES[NH3+]C[C@@H](CC(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H19NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h8-9H,1-7,11H2,(H,12,13)/t9-/m1/s1
InChIKeyCOWRXQGSKBKNDU-SECBINFHSA-N
XLogP-0.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-cyclooctylpropanoate
CID 22987137
3-cyclohexylbutanoate
CID 3992120
(3R)-4-amino-3-cyclohexylbutanoic acid
CID 8000611
1,5-dichloro-1,5-dicyclohexylpentan-3-one
CID 57145786
1-cyclohexylethanethiol acetate
CID 22215872
1,3-dicyclohexylpentan-1-one
CID 145376724
4-amino-3-cyclopentylbutanoic acid
CID 10130168
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
methyl 3-cycloheptyl-4-hydroxybutanoate
CID 105467921
methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
4-cyclohexyl-4-fluorobutan-2-one
CID 105435232

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azaniumyl-3-cyclohexylbutanoate?
The IUPAC name of (3S)-4-azaniumyl-3-cyclohexylbutanoate (CID 8000612) is (3S)-4-azaniumyl-3-cyclohexylbutanoate.
What is the SMILES notation for (3S)-4-azaniumyl-3-cyclohexylbutanoate?
The canonical SMILES for (3S)-4-azaniumyl-3-cyclohexylbutanoate is [NH3+]C[C@@H](CC(=O)[O-])C1CCCCC1.
What is the InChIKey of (3S)-4-azaniumyl-3-cyclohexylbutanoate?
The InChIKey is COWRXQGSKBKNDU-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h8-9H,1-7,11H2,(H,12,13)/t9-/m1/s1.
What are the key properties of (3S)-4-azaniumyl-3-cyclohexylbutanoate?
(3S)-4-azaniumyl-3-cyclohexylbutanoate has a molecular weight of 185.27 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azaniumyl-3-cyclohexylbutanoate is sourced from PubChem (CID 8000612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).