2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid

C16H21NO5 — CID 117492320

IUPAC2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-11-8-10(4-5-12(11)18)16(6-7-16)9-13(19)20/h4-5,8,18H,6-7,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyIWHOSLNCKMCXLS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.25
Rot. Bonds4

About 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid

2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid (PubChem CID 117492320) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
PubChem CID117492320
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-11-8-10(4-5-12(11)18)16(6-7-16)9-13(19)20/h4-5,8,18H,6-7,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyIWHOSLNCKMCXLS-UHFFFAOYSA-N
XLogP3.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
CID 117113452
tert-butyl N-[5-[1-(aminomethyl)cyclobutyl]-2-methylphenyl]carbamate
CID 117113193
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
2-[1-[4-(2-methoxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117373943
tert-butyl N-[5-(1-aminopropan-2-yl)-2-hydroxyphenyl]carbamate
CID 84711662
tert-butyl N-[5-(1-aminocyclopentyl)-2-methylphenyl]carbamate
CID 117112807
tert-butyl N-[5-(1-aminocyclobutyl)-2-methylphenyl]carbamate
CID 117112937

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid (CID 117492320) is 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid is CC(C)(C)OC(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1O.
What is the InChIKey of 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid?
The InChIKey is IWHOSLNCKMCXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-11-8-10(4-5-12(11)18)16(6-7-16)9-13(19)20/h4-5,8,18H,6-7,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid?
2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117492320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).