benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate

C25H41O7P — CID 176979484

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate
SMILESCC(C)(C)OC=O.CC(C)(C)OP(OCC1CC1C(=O)OCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C20H31O5P.C5H10O2/c1-19(2,3)24-26(25-20(4,5)6)23-14-16-12-17(16)18(21)22-13-15-10-8-7-9-11-15;1-5(2,3)7-4-6/h7-11,16-17H,12-14H2,1-6H3;4H,1-3H3
InChIKeyAAGQQQOUGVIXMJ-UHFFFAOYSA-N
MW484.57 g/mol
LogP6.20
Rot. Bonds9

About benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate

benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate (PubChem CID 176979484) has the molecular formula C25H41O7P and a molecular weight of 484.57 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate
PubChem CID176979484
Molecular FormulaC25H41O7P
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate
SMILESCC(C)(C)OC=O.CC(C)(C)OP(OCC1CC1C(=O)OCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C20H31O5P.C5H10O2/c1-19(2,3)24-26(25-20(4,5)6)23-14-16-12-17(16)18(21)22-13-15-10-8-7-9-11-15;1-5(2,3)7-4-6/h7-11,16-17H,12-14H2,1-6H3;4H,1-3H3
InChIKeyAAGQQQOUGVIXMJ-UHFFFAOYSA-N
XLogP6.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
CID 101156160
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
CID 58431276
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate (CID 176979484) is benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate is CC(C)(C)OC=O.CC(C)(C)OP(OCC1CC1C(=O)OCc1ccccc1)OC(C)(C)C.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate?
The InChIKey is AAGQQQOUGVIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O5P.C5H10O2/c1-19(2,3)24-26(25-20(4,5)6)23-14-16-12-17(16)18(21)22-13-15-10-8-7-9-11-15;1-5(2,3)7-4-6/h7-11,16-17H,12-14H2,1-6H3;4H,1-3H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate has a molecular weight of 484.57 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate is sourced from PubChem (CID 176979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).