tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate

C24H32N2O4 — CID 90806243

IUPACtert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(C2(CNC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C24H32N2O4/c1-23(2,3)30-21(27)19-14-20(25-15-19)24(12-8-5-9-13-24)17-26-22(28)29-16-18-10-6-4-7-11-18/h4,6-7,10-11,14-15,25H,5,8-9,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeySXWXBTIZLBISJZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate

tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate (PubChem CID 90806243) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
PubChem CID90806243
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nametert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(C2(CNC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C24H32N2O4/c1-23(2,3)30-21(27)19-14-20(25-15-19)24(12-8-5-9-13-24)17-26-22(28)29-16-18-10-6-4-7-11-18/h4,6-7,10-11,14-15,25H,5,8-9,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeySXWXBTIZLBISJZ-UHFFFAOYSA-N
XLogP5.10
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
CID 91388313
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
CID 104701740
1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 137440162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate (CID 90806243) is tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c(C2(CNC(=O)OCc3ccccc3)CCCCC2)c1.
What is the InChIKey of tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SXWXBTIZLBISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-23(2,3)30-21(27)19-14-20(25-15-19)24(12-8-5-9-13-24)17-26-22(28)29-16-18-10-6-4-7-11-18/h4,6-7,10-11,14-15,25H,5,8-9,12-13,16-17H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 90806243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).