tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate

C10H18BrNO4 — CID 101000272

IUPACtert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Br)C[C@@H]1[C@H](O)CO
InChIInChI=1S/C10H18BrNO4/c1-9(2,3)16-8(15)12-10(11)4-6(10)7(14)5-13/h6-7,13-14H,4-5H2,1-3H3,(H,12,15)/t6-,7-,10-/m1/s1
InChIKeyGLACXUFBJBDAFU-BRDIYROLSA-N
MW296.16 g/mol
LogP0.98
Rot. Bonds3

About tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate

tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate (PubChem CID 101000272) has the molecular formula C10H18BrNO4 and a molecular weight of 296.16 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate
PubChem CID101000272
Molecular FormulaC10H18BrNO4
Molecular Weight296.16 g/mol
Exact Mass295.04
IUPAC Nametert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Br)C[C@@H]1[C@H](O)CO
InChIInChI=1S/C10H18BrNO4/c1-9(2,3)16-8(15)12-10(11)4-6(10)7(14)5-13/h6-7,13-14H,4-5H2,1-3H3,(H,12,15)/t6-,7-,10-/m1/s1
InChIKeyGLACXUFBJBDAFU-BRDIYROLSA-N
XLogP0.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
CID 170585101
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323073
tert-butyl N-[(1R,2R)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323155
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
CID 10036692
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
tert-butyl N-[1-carbamoyl-2-(hydroxymethyl)cyclopropyl]carbamate
CID 130004007
tert-butyl N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-1-methylcyclohexyl]carbamate
CID 154784625
tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
CID 84799291
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
tert-butyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 116861144
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate (CID 101000272) is tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@]1(Br)C[C@@H]1[C@H](O)CO.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate?
The InChIKey is GLACXUFBJBDAFU-BRDIYROLSA-N. The full InChI is InChI=1S/C10H18BrNO4/c1-9(2,3)16-8(15)12-10(11)4-6(10)7(14)5-13/h6-7,13-14H,4-5H2,1-3H3,(H,12,15)/t6-,7-,10-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate?
tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate has a molecular weight of 296.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate is sourced from PubChem (CID 101000272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).