ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate

C12H16ClN3O3 — CID 96542162

IUPACethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate
SMILESCCOC(=O)C[C@@H](C)NC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-3-19-10(17)7-8(2)15-12(18)16-9-5-4-6-14-11(9)13/h4-6,8H,3,7H2,1-2H3,(H2,15,16,18)/t8-/m1/s1
InChIKeyLIYBBNMEYCKHOV-MRVPVSSYSA-N
MW285.73 g/mol
LogP2.20
Rot. Bonds5

About ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate

ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate (PubChem CID 96542162) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate
PubChem CID96542162
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nameethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate
SMILESCCOC(=O)C[C@@H](C)NC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-3-19-10(17)7-8(2)15-12(18)16-9-5-4-6-14-11(9)13/h4-6,8H,3,7H2,1-2H3,(H2,15,16,18)/t8-/m1/s1
InChIKeyLIYBBNMEYCKHOV-MRVPVSSYSA-N
XLogP2.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate?
The IUPAC name of ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate (CID 96542162) is ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate.
What is the SMILES notation for ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate?
The canonical SMILES for ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate is CCOC(=O)C[C@@H](C)NC(=O)Nc1cccnc1Cl.
What is the InChIKey of ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate?
The InChIKey is LIYBBNMEYCKHOV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-3-19-10(17)7-8(2)15-12(18)16-9-5-4-6-14-11(9)13/h4-6,8H,3,7H2,1-2H3,(H2,15,16,18)/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate?
ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate has a molecular weight of 285.73 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate is sourced from PubChem (CID 96542162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).