benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate

C20H29NO4 — CID 150065118

IUPACbenzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-13-15-9-11-17(12-10-15)18(22)24-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,23)
InChIKeyDOCQIZCDTDEWEV-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.06
Rot. Bonds5

About benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate

benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 150065118) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID150065118
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Namebenzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-13-15-9-11-17(12-10-15)18(22)24-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,23)
InChIKeyDOCQIZCDTDEWEV-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
CID 58351860
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
CID 10722467
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (CID 150065118) is benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is DOCQIZCDTDEWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-13-15-9-11-17(12-10-15)18(22)24-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,23).
What are the key properties of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 150065118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).