tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

C16H22ClNO3 — CID 10852547

IUPACtert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2ccc(Cl)cc2)C[C@@H]1CO
InChIInChI=1S/C16H22ClNO3/c1-15(2,3)21-14(20)18-10-16(8-12(16)9-19)11-4-6-13(17)7-5-11/h4-7,12,19H,8-10H2,1-3H3,(H,18,20)/t12-,16-/m1/s1
InChIKeyHJRCRKLLBDBAIT-MLGOLLRUSA-N
MW311.81 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (PubChem CID 10852547) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
PubChem CID10852547
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2ccc(Cl)cc2)C[C@@H]1CO
InChIInChI=1S/C16H22ClNO3/c1-15(2,3)21-14(20)18-10-16(8-12(16)9-19)11-4-6-13(17)7-5-11/h4-7,12,19H,8-10H2,1-3H3,(H,18,20)/t12-,16-/m1/s1
InChIKeyHJRCRKLLBDBAIT-MLGOLLRUSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-(3,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 134376944
tert-butyl N-[[(1S,2R)-1-(3,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 134377190
tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 139293273
tert-butyl N-[[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 141754102
ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 142603093
[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
CID 146223658
[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
CID 155368738
tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 155382095
tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 164945527
tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate
CID 167169755
Tert-butyl 4-(4-chlorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 11415266
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (CID 10852547) is tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(c2ccc(Cl)cc2)C[C@@H]1CO.
What is the InChIKey of tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The InChIKey is HJRCRKLLBDBAIT-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-15(2,3)21-14(20)18-10-16(8-12(16)9-19)11-4-6-13(17)7-5-11/h4-7,12,19H,8-10H2,1-3H3,(H,18,20)/t12-,16-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 10852547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).