[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate

C21H30O4 — CID 67719134

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)C(CCc1ccccc1)COC(=O)C1CCCC1
InChIInChI=1S/C21H30O4/c1-21(2,3)25-20(23)18(14-13-16-9-5-4-6-10-16)15-24-19(22)17-11-7-8-12-17/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3
InChIKeyRBMVNPKFYWKBEJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.31
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate

[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate (PubChem CID 67719134) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
PubChem CID67719134
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)C(CCc1ccccc1)COC(=O)C1CCCC1
InChIInChI=1S/C21H30O4/c1-21(2,3)25-20(23)18(14-13-16-9-5-4-6-10-16)15-24-19(22)17-11-7-8-12-17/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3
InChIKeyRBMVNPKFYWKBEJ-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate 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

ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2369687
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate (CID 67719134) is [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate is CC(C)(C)OC(=O)C(CCc1ccccc1)COC(=O)C1CCCC1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate?
The InChIKey is RBMVNPKFYWKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-21(2,3)25-20(23)18(14-13-16-9-5-4-6-10-16)15-24-19(22)17-11-7-8-12-17/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate?
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate is sourced from PubChem (CID 67719134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).