3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid

C25H31N3O5 — CID 163432644

IUPAC3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1(c2noc(C3CC(C(=O)O)C3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-24(2,3)32-23(31)28(19-13-18(19)15-7-5-4-6-8-15)14-25(9-10-25)22-26-20(33-27-22)16-11-17(12-16)21(29)30/h4-8,16-19H,9-14H2,1-3H3,(H,29,30)/t16?,17?,18-,19+/m1/s1
InChIKeyARVAZQQNABYXBC-GMNCBBECSA-N
MW453.54 g/mol
LogP4.47
Rot. Bonds7

About 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid

3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid (PubChem CID 163432644) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
PubChem CID163432644
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1(c2noc(C3CC(C(=O)O)C3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-24(2,3)32-23(31)28(19-13-18(19)15-7-5-4-6-8-15)14-25(9-10-25)22-26-20(33-27-22)16-11-17(12-16)21(29)30/h4-8,16-19H,9-14H2,1-3H3,(H,29,30)/t16?,17?,18-,19+/m1/s1
InChIKeyARVAZQQNABYXBC-GMNCBBECSA-N
XLogP4.47
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
CID 155633135
tert-butyl N-[[1-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155266726
tert-butyl N-[[1-[5-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 155266270
tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride
CID 160614810
prop-2-enyl N-[[1-[5-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 155633157
tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
CID 155266675
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid
CID 159431635
(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
CID 155633155
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid (CID 163432644) is 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1(c2noc(C3CC(C(=O)O)C3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ARVAZQQNABYXBC-GMNCBBECSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-24(2,3)32-23(31)28(19-13-18(19)15-7-5-4-6-8-15)14-25(9-10-25)22-26-20(33-27-22)16-11-17(12-16)21(29)30/h4-8,16-19H,9-14H2,1-3H3,(H,29,30)/t16?,17?,18-,19+/m1/s1.
What are the key properties of 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163432644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).