methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

C17H23NO4 — CID 126676707

IUPACmethyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(14-9-10-14)11-12-5-7-13(8-6-12)15(19)21-4/h5-8,14H,9-11H2,1-4H3
InChIKeyCMQCVDFSXVFSDS-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (PubChem CID 126676707) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
PubChem CID126676707
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(14-9-10-14)11-12-5-7-13(8-6-12)15(19)21-4/h5-8,14H,9-11H2,1-4H3
InChIKeyCMQCVDFSXVFSDS-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641054
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641406
methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
CID 158492061
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
methyl 4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 9019563
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868572
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (CID 126676707) is methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The InChIKey is CMQCVDFSXVFSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(14-9-10-14)11-12-5-7-13(8-6-12)15(19)21-4/h5-8,14H,9-11H2,1-4H3.
What are the key properties of methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate has a molecular weight of 305.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 126676707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).