benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate

C14H19O4P — CID 796965

IUPACbenzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
SMILESCCOP(C)(=O)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19O4P/c1-3-18-19(2,16)14(9-10-14)13(15)17-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyCXBOUKJYOCTPQB-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.21
Rot. Bonds6

About benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate

benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate (PubChem CID 796965) has the molecular formula C14H19O4P and a molecular weight of 282.28 g/mol. Its IUPAC name is benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
PubChem CID796965
Molecular FormulaC14H19O4P
Molecular Weight282.28 g/mol
Exact Mass282.10
IUPAC Namebenzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
SMILESCCOP(C)(=O)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19O4P/c1-3-18-19(2,16)14(9-10-14)13(15)17-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyCXBOUKJYOCTPQB-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate?
The IUPAC name of benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate (CID 796965) is benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate is CCOP(C)(=O)C1(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate?
The InChIKey is CXBOUKJYOCTPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O4P/c1-3-18-19(2,16)14(9-10-14)13(15)17-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3.
What are the key properties of benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate?
benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate has a molecular weight of 282.28 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate is sourced from PubChem (CID 796965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).