ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate

C16H22ClNO6 — CID 102252786

IUPACethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](Cl)C(NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C16H22ClNO6/c1-3-22-14(12(17)13(19)15(20)23-4-2)18-16(21)24-10-11-8-6-5-7-9-11/h5-9,12-14,19H,3-4,10H2,1-2H3,(H,18,21)/t12-,13+,14?/m1/s1
InChIKeyUSOPQAPLJAKWBT-AMIUJLCOSA-N
MW359.81 g/mol
LogP1.81
Rot. Bonds9

About ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate

ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102252786) has the molecular formula C16H22ClNO6 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID102252786
Molecular FormulaC16H22ClNO6
Molecular Weight359.81 g/mol
Exact Mass359.11
IUPAC Nameethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](Cl)C(NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C16H22ClNO6/c1-3-22-14(12(17)13(19)15(20)23-4-2)18-16(21)24-10-11-8-6-5-7-9-11/h5-9,12-14,19H,3-4,10H2,1-2H3,(H,18,21)/t12-,13+,14?/m1/s1
InChIKeyUSOPQAPLJAKWBT-AMIUJLCOSA-N
XLogP1.81
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate (CID 102252786) is ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)[C@@H](O)[C@@H](Cl)C(NC(=O)OCc1ccccc1)OCC.
What is the InChIKey of ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is USOPQAPLJAKWBT-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H22ClNO6/c1-3-22-14(12(17)13(19)15(20)23-4-2)18-16(21)24-10-11-8-6-5-7-9-11/h5-9,12-14,19H,3-4,10H2,1-2H3,(H,18,21)/t12-,13+,14?/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate?
ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 359.81 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102252786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).