methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate

C16H22NO7P — CID 151362118

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
SMILESCO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(Oc2ccccc2)OCC1(C)C
InChIInChI=1S/C16H22NO7P/c1-16(2)11-22-25(20,23-12-7-5-4-6-8-12)24-14(16)15(19)17-10-9-13(18)21-3/h4-8,14H,9-11H2,1-3H3,(H,17,19)/t14-,25?/m0/s1/i9+1,10+1,13+1,17+1
InChIKeyOORNEHXZLQFRSV-PXAXIWTLSA-N
MW375.30 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate

methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate (PubChem CID 151362118) has the molecular formula C16H22NO7P and a molecular weight of 375.30 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
PubChem CID151362118
Molecular FormulaC16H22NO7P
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
SMILESCO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(Oc2ccccc2)OCC1(C)C
InChIInChI=1S/C16H22NO7P/c1-16(2)11-22-25(20,23-12-7-5-4-6-8-12)24-14(16)15(19)17-10-9-13(18)21-3/h4-8,14H,9-11H2,1-3H3,(H,17,19)/t14-,25?/m0/s1/i9+1,10+1,13+1,17+1
InChIKeyOORNEHXZLQFRSV-PXAXIWTLSA-N
XLogP2.29
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-phenylmethoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226839
methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226736
methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360340
methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360559
2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226639
2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360517
methyl 3-[[(2S,4R)-2-(1-cyanocyclohexa-2,4-dien-1-yl)oxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360577
2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226905
benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate
CID 137360538
methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360551
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
CID 137360361
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 129226371

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate (CID 151362118) is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate is CO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(Oc2ccccc2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate?
The InChIKey is OORNEHXZLQFRSV-PXAXIWTLSA-N. The full InChI is InChI=1S/C16H22NO7P/c1-16(2)11-22-25(20,23-12-7-5-4-6-8-12)24-14(16)15(19)17-10-9-13(18)21-3/h4-8,14H,9-11H2,1-3H3,(H,17,19)/t14-,25?/m0/s1/i9+1,10+1,13+1,17+1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate has a molecular weight of 375.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate is sourced from PubChem (CID 151362118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).