[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium

C13H15NO6P+ — CID 71087261

IUPAC[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
SMILESO=C(N/C(=C\C[P+](=O)CO)C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H14NO6P/c15-9-21(19)7-6-11(12(16)17)14-13(18)20-8-10-4-2-1-3-5-10/h1-6,15H,7-9H2,(H-,14,16,17,18)/p+1/b11-6-
InChIKeyFSMXVPNACQUGPT-WDZFZDKYSA-O
MW312.24 g/mol
LogP1.66
Rot. Bonds7

About [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium

[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium (PubChem CID 71087261) has the molecular formula C13H15NO6P+ and a molecular weight of 312.24 g/mol. Its IUPAC name is [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium.

Molecular Properties

Compound Name[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
PubChem CID71087261
Molecular FormulaC13H15NO6P+
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
SMILESO=C(N/C(=C\C[P+](=O)CO)C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H14NO6P/c15-9-21(19)7-6-11(12(16)17)14-13(18)20-8-10-4-2-1-3-5-10/h1-6,15H,7-9H2,(H-,14,16,17,18)/p+1/b11-6-
InChIKeyFSMXVPNACQUGPT-WDZFZDKYSA-O
XLogP1.66
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
hydroxymethyl-oxo-(phenylmethoxycarbonylaminomethyl)phosphanium
CID 71351136
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606579
(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium?
The IUPAC name of [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium (CID 71087261) is [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium.
What is the SMILES notation for [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium?
The canonical SMILES for [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium is O=C(N/C(=C\C[P+](=O)CO)C(=O)O)OCc1ccccc1.
What is the InChIKey of [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium?
The InChIKey is FSMXVPNACQUGPT-WDZFZDKYSA-O. The full InChI is InChI=1S/C13H14NO6P/c15-9-21(19)7-6-11(12(16)17)14-13(18)20-8-10-4-2-1-3-5-10/h1-6,15H,7-9H2,(H-,14,16,17,18)/p+1/b11-6-.
What are the key properties of [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium?
[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium has a molecular weight of 312.24 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium is sourced from PubChem (CID 71087261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).