benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate

C25H31NO5 — CID 10764861

IUPACbenzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CC(NC(=O)OCc1ccccc1)C(=O)O2
InChIInChI=1S/C25H31NO5/c1-23(2,3)17-12-25(13-18(20(17)27)24(4,5)6)14-19(21(28)31-25)26-22(29)30-15-16-10-8-7-9-11-16/h7-13,19H,14-15H2,1-6H3,(H,26,29)
InChIKeyXNNQRPWCLGGDAY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.49
Rot. Bonds3

About benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate

benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate (PubChem CID 10764861) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate
PubChem CID10764861
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namebenzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CC(NC(=O)OCc1ccccc1)C(=O)O2
InChIInChI=1S/C25H31NO5/c1-23(2,3)17-12-25(13-18(20(17)27)24(4,5)6)14-19(21(28)31-25)26-22(29)30-15-16-10-8-7-9-11-16/h7-13,19H,14-15H2,1-6H3,(H,26,29)
InChIKeyXNNQRPWCLGGDAY-UHFFFAOYSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
CID 134152906
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-[(2R,3S)-2-(3,3-dimethyl-2-oxobutyl)-5-oxooxolan-3-yl]carbamate
CID 15370911
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
(4-tert-butylphenyl)methyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 157101852
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254

Frequently Asked Questions

What is the IUPAC name of benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate?
The IUPAC name of benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate (CID 10764861) is benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate.
What is the SMILES notation for benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate?
The canonical SMILES for benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CC(NC(=O)OCc1ccccc1)C(=O)O2.
What is the InChIKey of benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate?
The InChIKey is XNNQRPWCLGGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-23(2,3)17-12-25(13-18(20(17)27)24(4,5)6)14-19(21(28)31-25)26-22(29)30-15-16-10-8-7-9-11-16/h7-13,19H,14-15H2,1-6H3,(H,26,29).
What are the key properties of benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate?
benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate is sourced from PubChem (CID 10764861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).