tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate

C16H19ClFNO3 — CID 167169755

IUPACtert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cc(Cl)ccc2F)C2C(O)[C@H]21
InChIInChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-7-16(11-12(16)13(11)20)9-6-8(17)4-5-10(9)18/h4-6,11-13,20H,7H2,1-3H3,(H,19,21)/t11-,12?,13?,16?/m0/s1
InChIKeyUHIRICOTVANIIK-KWDKGFIESA-N
MW327.78 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate

tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate (PubChem CID 167169755) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate
PubChem CID167169755
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Nametert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cc(Cl)ccc2F)C2C(O)[C@H]21
InChIInChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-7-16(11-12(16)13(11)20)9-6-8(17)4-5-10(9)18/h4-6,11-13,20H,7H2,1-3H3,(H,19,21)/t11-,12?,13?,16?/m0/s1
InChIKeyUHIRICOTVANIIK-KWDKGFIESA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]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
[(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 (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 155382050
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-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508438
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508439
tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate (CID 167169755) is tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cc(Cl)ccc2F)C2C(O)[C@H]21.
What is the InChIKey of tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate?
The InChIKey is UHIRICOTVANIIK-KWDKGFIESA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-7-16(11-12(16)13(11)20)9-6-8(17)4-5-10(9)18/h4-6,11-13,20H,7H2,1-3H3,(H,19,21)/t11-,12?,13?,16?/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate?
tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate has a molecular weight of 327.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-2-(5-chloro-2-fluorophenyl)-4-hydroxy-2-bicyclo[1.1.0]butanyl]methyl]carbamate is sourced from PubChem (CID 167169755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).