propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate

C12H15ClNO4P — CID 175109189

IUPACpropan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate
SMILESCC(C)OC(=O)C(N)(Oc1ccccc1)C(Cl)P=O
InChIInChI=1S/C12H15ClNO4P/c1-8(2)17-11(15)12(14,10(13)19-16)18-9-6-4-3-5-7-9/h3-8,10H,14H2,1-2H3
InChIKeyCCIPBPZNOOTQIJ-UHFFFAOYSA-N
MW303.68 g/mol
LogP2.53
Rot. Bonds6

About propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate

propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate (PubChem CID 175109189) has the molecular formula C12H15ClNO4P and a molecular weight of 303.68 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate
PubChem CID175109189
Molecular FormulaC12H15ClNO4P
Molecular Weight303.68 g/mol
Exact Mass303.04
IUPAC Namepropan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate
SMILESCC(C)OC(=O)C(N)(Oc1ccccc1)C(Cl)P=O
InChIInChI=1S/C12H15ClNO4P/c1-8(2)17-11(15)12(14,10(13)19-16)18-9-6-4-3-5-7-9/h3-8,10H,14H2,1-2H3
InChIKeyCCIPBPZNOOTQIJ-UHFFFAOYSA-N
XLogP2.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
CID 126647585
2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
CID 67934204
2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
3-chloro-2-phenoxybutan-2-ol
CID 154389199
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
CID 70622755
benzhydryl (2R)-2-chloropropanoate
CID 14524946
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
phenyl 2-amino-2-methylpropanoate
CID 22002021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate?
The IUPAC name of propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate (CID 175109189) is propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate.
What is the SMILES notation for propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate?
The canonical SMILES for propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate is CC(C)OC(=O)C(N)(Oc1ccccc1)C(Cl)P=O.
What is the InChIKey of propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate?
The InChIKey is CCIPBPZNOOTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClNO4P/c1-8(2)17-11(15)12(14,10(13)19-16)18-9-6-4-3-5-7-9/h3-8,10H,14H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate?
propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate has a molecular weight of 303.68 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate is sourced from PubChem (CID 175109189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).