ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C17H23ClN2O5 — CID 122502995

IUPACethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccnc(Cl)c1O)C1CC1
InChIInChI=1S/C17H23ClN2O5/c1-5-24-14(22)17(10-6-7-10,20-15(23)25-16(2,3)4)11-8-9-19-13(18)12(11)21/h8-10,21H,5-7H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyMXFXBJMLXKCTCE-KRWDZBQOSA-N
MW370.83 g/mol
LogP3.13
Rot. Bonds5

About ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 122502995) has the molecular formula C17H23ClN2O5 and a molecular weight of 370.83 g/mol. Its IUPAC name is ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID122502995
Molecular FormulaC17H23ClN2O5
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Nameethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccnc(Cl)c1O)C1CC1
InChIInChI=1S/C17H23ClN2O5/c1-5-24-14(22)17(10-6-7-10,20-15(23)25-16(2,3)4)11-8-9-19-13(18)12(11)21/h8-10,21H,5-7H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyMXFXBJMLXKCTCE-KRWDZBQOSA-N
XLogP3.13
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 122502995) is ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccnc(Cl)c1O)C1CC1.
What is the InChIKey of ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is MXFXBJMLXKCTCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23ClN2O5/c1-5-24-14(22)17(10-6-7-10,20-15(23)25-16(2,3)4)11-8-9-19-13(18)12(11)21/h8-10,21H,5-7H2,1-4H3,(H,20,23)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 370.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 122502995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).