tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate

C21H31NO2 — CID 134963295

IUPACtert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO2/c1-21(2,3)24-20(23)22-15-7-10-19(22)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,18?,19-/m0/s1
InChIKeyGKACVSGINDFRAK-ACBHZAAOSA-N
MW329.48 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 134963295) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID134963295
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nametert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO2/c1-21(2,3)24-20(23)22-15-7-10-19(22)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,18?,19-/m0/s1
InChIKeyGKACVSGINDFRAK-ACBHZAAOSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
tert-butyl (2S)-2-[[(E)-8-(4-phenylphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145971565
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate (CID 134963295) is tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is GKACVSGINDFRAK-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H31NO2/c1-21(2,3)24-20(23)22-15-7-10-19(22)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-phenylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134963295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).