tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

C16H20F2N2O2 — CID 69001434

IUPACtert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)20(15(21)22)14-10-7-19(8-11(10)14)13-5-4-9(17)6-12(13)18/h4-6,10-11,14H,7-8H2,1-3H3,(H,21,22)
InChIKeySRBTTWMDCIUVLQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid (PubChem CID 69001434) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
PubChem CID69001434
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Nametert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)20(15(21)22)14-10-7-19(8-11(10)14)13-5-4-9(17)6-12(13)18/h4-6,10-11,14H,7-8H2,1-3H3,(H,21,22)
InChIKeySRBTTWMDCIUVLQ-UHFFFAOYSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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6-Acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
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2-(Cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
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2-(Cyclopropylmethyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 118746984
2-(2-Cyclopropylacetyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745291
6-Acetyl-2-(cyclopropylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
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2-(2-Ethylbutanoyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745518
2-(Cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746896
2-(Cyclopropylmethyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746983
N-[1-(cyclopentylmethyl)piperidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 11951210
methyl N-(1-cyclohexylpiperidin-4-yl)-N-(4-fluorophenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid (CID 69001434) is tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1C2CN(c3ccc(F)cc3F)CC21.
What is the InChIKey of tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The InChIKey is SRBTTWMDCIUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-16(2,3)20(15(21)22)14-10-7-19(8-11(10)14)13-5-4-9(17)6-12(13)18/h4-6,10-11,14H,7-8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid has a molecular weight of 310.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is sourced from PubChem (CID 69001434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).