ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate

C12H17ClNO4P — CID 59483411

IUPACethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(C)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClNO4P/c1-4-17-12(15)9(2)14-19(3,16)18-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-,19?/m0/s1
InChIKeyVXEDJFSUIOROHM-DUOAPZILSA-N
MW305.70 g/mol
LogP3.08
Rot. Bonds6

About ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate

ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate (PubChem CID 59483411) has the molecular formula C12H17ClNO4P and a molecular weight of 305.70 g/mol. Its IUPAC name is ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
PubChem CID59483411
Molecular FormulaC12H17ClNO4P
Molecular Weight305.70 g/mol
Exact Mass305.06
IUPAC Nameethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(C)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClNO4P/c1-4-17-12(15)9(2)14-19(3,16)18-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-,19?/m0/s1
InChIKeyVXEDJFSUIOROHM-DUOAPZILSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
CID 130280548
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
CID 123446714
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691
butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 91335783
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
CID 18794831

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate (CID 59483411) is ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(C)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate?
The InChIKey is VXEDJFSUIOROHM-DUOAPZILSA-N. The full InChI is InChI=1S/C12H17ClNO4P/c1-4-17-12(15)9(2)14-19(3,16)18-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-,19?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate?
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate has a molecular weight of 305.70 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 59483411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).