dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate

C12H15ClNO6P — CID 11994048

IUPACdimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15ClNO6P/c1-18-11(15)8-10(12(16)19-2)14-21(13,17)20-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,17)/t10-,21?/m1/s1
InChIKeyOCUHBMUCLMOHMC-KXPFFURISA-N
MW335.68 g/mol
LogP2.11
Rot. Bonds7

About dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate

dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate (PubChem CID 11994048) has the molecular formula C12H15ClNO6P and a molecular weight of 335.68 g/mol. Its IUPAC name is dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
PubChem CID11994048
Molecular FormulaC12H15ClNO6P
Molecular Weight335.68 g/mol
Exact Mass335.03
IUPAC Namedimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15ClNO6P/c1-18-11(15)8-10(12(16)19-2)14-21(13,17)20-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,17)/t10-,21?/m1/s1
InChIKeyOCUHBMUCLMOHMC-KXPFFURISA-N
XLogP2.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 11994047
2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 171611728
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
CID 59185393
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-phenylpropanoate
CID 11502299
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026
(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
CID 122518408
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 176807905

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate (CID 11994048) is dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate is COC(=O)C[C@@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate?
The InChIKey is OCUHBMUCLMOHMC-KXPFFURISA-N. The full InChI is InChI=1S/C12H15ClNO6P/c1-18-11(15)8-10(12(16)19-2)14-21(13,17)20-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,17)/t10-,21?/m1/s1.
What are the key properties of dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate?
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate has a molecular weight of 335.68 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate is sourced from PubChem (CID 11994048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).