prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate

C18H32N3O8P — CID 146304001

IUPACprop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate
SMILESC=CCOC(=O)C(CN1CC(NC(=O)OC(C)(C)C)C(=O)N1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32N3O8P/c1-7-10-26-16(23)14(30(25,27-8-2)28-9-3)12-21-11-13(15(22)20-21)19-17(24)29-18(4,5)6/h7,13-14H,1,8-12H2,2-6H3,(H,19,24)(H,20,22)
InChIKeyYKSKYFHVNKBJRZ-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.59
Rot. Bonds11

About prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate

prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate (PubChem CID 146304001) has the molecular formula C18H32N3O8P and a molecular weight of 449.44 g/mol. Its IUPAC name is prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate
PubChem CID146304001
Molecular FormulaC18H32N3O8P
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Nameprop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate
SMILESC=CCOC(=O)C(CN1CC(NC(=O)OC(C)(C)C)C(=O)N1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32N3O8P/c1-7-10-26-16(23)14(30(25,27-8-2)28-9-3)12-21-11-13(15(22)20-21)19-17(24)29-18(4,5)6/h7,13-14H,1,8-12H2,2-6H3,(H,19,24)(H,20,22)
InChIKeyYKSKYFHVNKBJRZ-UHFFFAOYSA-N
XLogP1.59
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(3R,4R)-4-ethenyl-2-oxopyrrolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172579486
prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
CID 134925528
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate
CID 138531936
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-(4-oxopyrrolidin-3-yl)carbamate
CID 84669461
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate?
The IUPAC name of prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate (CID 146304001) is prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate.
What is the SMILES notation for prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate?
The canonical SMILES for prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate is C=CCOC(=O)C(CN1CC(NC(=O)OC(C)(C)C)C(=O)N1)P(=O)(OCC)OCC.
What is the InChIKey of prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate?
The InChIKey is YKSKYFHVNKBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3O8P/c1-7-10-26-16(23)14(30(25,27-8-2)28-9-3)12-21-11-13(15(22)20-21)19-17(24)29-18(4,5)6/h7,13-14H,1,8-12H2,2-6H3,(H,19,24)(H,20,22).
What are the key properties of prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate?
prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate has a molecular weight of 449.44 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate is sourced from PubChem (CID 146304001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).