tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate

C15H28N2O2 — CID 97159702

IUPACtert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-6-9-13(17)11-7-4-5-8-12(11)16/h11-13H,4-10,16H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyFNNYUBBQMZUHJR-AGIUHOORSA-N
MW268.40 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 97159702) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
PubChem CID97159702
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-6-9-13(17)11-7-4-5-8-12(11)16/h11-13H,4-10,16H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyFNNYUBBQMZUHJR-AGIUHOORSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
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CID 91798850
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
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tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 2-[2-(ethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724492
tert-butyl 2-[2-(2-aminoethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724497
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
tert-butyl 2-[2-(ethylamino)cyclopentyl]piperidine-1-carboxylate
CID 79537863
tert-butyl 2-[2-(2-methylprop-2-enylamino)cyclohexyl]pyrrolidine-1-carboxylate
CID 104940083
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate (CID 97159702) is tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is FNNYUBBQMZUHJR-AGIUHOORSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-6-9-13(17)11-7-4-5-8-12(11)16/h11-13H,4-10,16H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).