tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C20H25N3O4 — CID 70799640

IUPACtert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-16(8-12-4-6-15(24)7-5-12)18(25)23-14(11-21)9-13-10-17(13)23/h4-7,13-14,16-17,24H,8-10H2,1-3H3,(H,22,26)
InChIKeyMIVFZPXRTAVOLZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 70799640) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID70799640
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nametert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-16(8-12-4-6-15(24)7-5-12)18(25)23-14(11-21)9-13-10-17(13)23/h4-7,13-14,16-17,24H,8-10H2,1-3H3,(H,22,26)
InChIKeyMIVFZPXRTAVOLZ-UHFFFAOYSA-N
XLogP2.34
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
tert-butyl N-[1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(3-cyanophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 163905636
tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 143318751
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932661
tert-butyl N-[(2S)-1-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 147483231
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
tert-butyl N-[1-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70323187
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
CID 70932657
tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
CID 163592638
3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70932506
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 70799640) is tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1C(C#N)CC2CC21.
What is the InChIKey of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is MIVFZPXRTAVOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-16(8-12-4-6-15(24)7-5-12)18(25)23-14(11-21)9-13-10-17(13)23/h4-7,13-14,16-17,24H,8-10H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 371.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70799640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).