tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C22H30N2O3 — CID 90019588

IUPACtert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC(c2ccccc2)C1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-18-12-16(18)13-19(24)20(25)23-17-10-9-15(11-17)14-7-5-4-6-8-14/h4-8,15-19H,9-13H2,1-3H3,(H,23,25)/t15?,16-,17-,18-,19+/m1/s1
InChIKeyPRFAAUNNHUBUSH-MFXPGESHSA-N
MW370.49 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019588) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019588
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC(c2ccccc2)C1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-18-12-16(18)13-19(24)20(25)23-17-10-9-15(11-17)14-7-5-4-6-8-14/h4-8,15-19H,9-13H2,1-3H3,(H,23,25)/t15?,16-,17-,18-,19+/m1/s1
InChIKeyPRFAAUNNHUBUSH-MFXPGESHSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019365
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,3S)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 118073438
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
1-[2-oxo-2-[(1S,3S,5S)-3-[[(3R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72943834
tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 140776795
tert-butyl (1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135221644
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019588) is tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC(c2ccccc2)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is PRFAAUNNHUBUSH-MFXPGESHSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-18-12-16(18)13-19(24)20(25)23-17-10-9-15(11-17)14-7-5-4-6-8-14/h4-8,15-19H,9-13H2,1-3H3,(H,23,25)/t15?,16-,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).