4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid

C16H22N2O4 — CID 107238255

IUPAC4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CC1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13-8-12(13)17-9-10-4-6-11(7-5-10)14(19)20/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyCFQWYFOQOWDVPE-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.14
Rot. Bonds5

About 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid

4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid (PubChem CID 107238255) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
PubChem CID107238255
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CC1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13-8-12(13)17-9-10-4-6-11(7-5-10)14(19)20/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyCFQWYFOQOWDVPE-UHFFFAOYSA-N
XLogP2.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
tert-butyl N-[2-[(5-tert-butylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238324

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid (CID 107238255) is 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)NC1CC1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid?
The InChIKey is CFQWYFOQOWDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13-8-12(13)17-9-10-4-6-11(7-5-10)14(19)20/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid?
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107238255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).