methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C16H30N3O6P — CID 129227052

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(NCCN2CCCC2)OCC1(C)C
InChIInChI=1S/C16H30N3O6P/c1-16(2)12-24-26(22,18-8-11-19-9-4-5-10-19)25-14(16)15(21)17-7-6-13(20)23-3/h14H,4-12H2,1-3H3,(H,17,21)(H,18,22)/t14-,26?/m0/s1
InChIKeyWZWIVFDCMPMKMC-BAHZEXJQSA-N
MW391.41 g/mol
LogP0.90
Rot. Bonds8

About methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129227052) has the molecular formula C16H30N3O6P and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129227052
Molecular FormulaC16H30N3O6P
Molecular Weight391.41 g/mol
Exact Mass391.19
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(NCCN2CCCC2)OCC1(C)C
InChIInChI=1S/C16H30N3O6P/c1-16(2)12-24-26(22,18-8-11-19-9-4-5-10-19)25-14(16)15(21)17-7-6-13(20)23-3/h14H,4-12H2,1-3H3,(H,17,21)(H,18,22)/t14-,26?/m0/s1
InChIKeyWZWIVFDCMPMKMC-BAHZEXJQSA-N
XLogP0.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129227052) is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(NCCN2CCCC2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is WZWIVFDCMPMKMC-BAHZEXJQSA-N. The full InChI is InChI=1S/C16H30N3O6P/c1-16(2)12-24-26(22,18-8-11-19-9-4-5-10-19)25-14(16)15(21)17-7-6-13(20)23-3/h14H,4-12H2,1-3H3,(H,17,21)(H,18,22)/t14-,26?/m0/s1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 391.41 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 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-(2-pyrrolidin-1-ylethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).