trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H23NO5 — CID 178195115

IUPACtrans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(O)cc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(22)18-11-7-6-9(19)8-10(11)12-13(14(20)21)17(12,4)5/h6-8,12-13,19H,1-5H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyDRNGVWPDMQIHJF-QWHCGFSZSA-N
MW321.37 g/mol
LogP3.56
Rot. Bonds3

About trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178195115) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178195115
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametrans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(O)cc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(22)18-11-7-6-9(19)8-10(11)12-13(14(20)21)17(12,4)5/h6-8,12-13,19H,1-5H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyDRNGVWPDMQIHJF-QWHCGFSZSA-N
XLogP3.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]phenyl]carbamate
CID 178195106
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595
tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate
CID 178195072
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94767686
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178195115) is trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(O)cc1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DRNGVWPDMQIHJF-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-16(2,3)23-15(22)18-11-7-6-9(19)8-10(11)12-13(14(20)21)17(12,4)5/h6-8,12-13,19H,1-5H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).