2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate

C18H18NO4- — CID 7022399

IUPAC2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19(13-9-5-4-6-10-13)15-12-8-7-11-14(15)16(20)21/h4-12H,1-3H3,(H,20,21)/p-1
InChIKeyPIHWFMXIQDTWGF-UHFFFAOYSA-M
MW312.35 g/mol
LogP3.12
Rot. Bonds3

About 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate (PubChem CID 7022399) has the molecular formula C18H18NO4- and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate.

Molecular Properties

Compound Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
PubChem CID7022399
Molecular FormulaC18H18NO4-
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19(13-9-5-4-6-10-13)15-12-8-7-11-14(15)16(20)21/h4-12H,1-3H3,(H,20,21)/p-1
InChIKeyPIHWFMXIQDTWGF-UHFFFAOYSA-M
XLogP3.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-(2-iodophenyl)-N-(4-methylphenyl)carbamate
CID 165178410
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-phenyl-N-(phenylsulfamoyl)carbamate
CID 101179640
2-(N-carbamoylanilino)benzamide
CID 68726010
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
CID 142724154
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate?
The IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate (CID 7022399) is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate.
What is the SMILES notation for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate?
The canonical SMILES for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate is CC(C)(C)OC(=O)N(c1ccccc1)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate?
The InChIKey is PIHWFMXIQDTWGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19(13-9-5-4-6-10-13)15-12-8-7-11-14(15)16(20)21/h4-12H,1-3H3,(H,20,21)/p-1.
What are the key properties of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate?
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate has a molecular weight of 312.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate is sourced from PubChem (CID 7022399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).