ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate

C10H13ClN2O2 — CID 171218331

IUPACethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2O2/c1-2-15-10(14)5-8(12)7-3-4-9(11)13-6-7/h3-4,6,8H,2,5,12H2,1H3/t8-/m0/s1
InChIKeyRDKVHOYJZZDRTM-QMMMGPOBSA-N
MW228.68 g/mol
LogP1.69
Rot. Bonds4

About ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate

ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate (PubChem CID 171218331) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
PubChem CID171218331
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Nameethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2O2/c1-2-15-10(14)5-8(12)7-3-4-9(11)13-6-7/h3-4,6,8H,2,5,12H2,1H3/t8-/m0/s1
InChIKeyRDKVHOYJZZDRTM-QMMMGPOBSA-N
XLogP1.69
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 131057518
ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl (3S)-3-amino-3-quinolin-3-ylpropanoate
CID 34177500
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate (CID 171218331) is ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate is CCOC(=O)C[C@H](N)c1ccc(Cl)nc1.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate?
The InChIKey is RDKVHOYJZZDRTM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-2-15-10(14)5-8(12)7-3-4-9(11)13-6-7/h3-4,6,8H,2,5,12H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate?
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate has a molecular weight of 228.68 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate is sourced from PubChem (CID 171218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).