tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate

C17H26N2O3 — CID 178195072

IUPACtert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([C@H]2[C@H](CN)C2(C)C)ccc1O
InChIInChI=1S/C17H26N2O3/c1-16(2,3)22-15(21)19-12-8-10(6-7-13(12)20)14-11(9-18)17(14,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyHXGRMQWCEAVQCM-FZMZJTMJSA-N
MW306.41 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate

tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate (PubChem CID 178195072) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate
PubChem CID178195072
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc([C@H]2[C@H](CN)C2(C)C)ccc1O
InChIInChI=1S/C17H26N2O3/c1-16(2,3)22-15(21)19-12-8-10(6-7-13(12)20)14-11(9-18)17(14,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyHXGRMQWCEAVQCM-FZMZJTMJSA-N
XLogP3.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.44
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-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
CID 178199326
tert-butyl N-[5-(1-aminopropan-2-yl)-2-hydroxyphenyl]carbamate
CID 84711662
tert-butyl N-(2-hydroxy-5-pyrrolidin-3-ylphenyl)carbamate
CID 117446472
tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
CID 117492320
trans-(1S,3S)-3-[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178195115
tert-butyl N-[2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]phenyl]carbamate
CID 178195106
tert-butyl N-[2-amino-5-(1-ethylpiperidin-4-yl)phenyl]carbamate
CID 140655626
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
CID 117446430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate (CID 178195072) is tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate is CC(C)(C)OC(=O)Nc1cc([C@H]2[C@H](CN)C2(C)C)ccc1O.
What is the InChIKey of tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate?
The InChIKey is HXGRMQWCEAVQCM-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-16(2,3)22-15(21)19-12-8-10(6-7-13(12)20)14-11(9-18)17(14,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate?
tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate is sourced from PubChem (CID 178195072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).