tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate

C16H25N3O2 — CID 102970203

IUPACtert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC1CCc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C16H25N3O2/c1-10-7-8-11-13(10)18-14(17-11)12-6-5-9-19(12)15(20)21-16(2,3)4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyXFRLTIUKWIXGSW-KFJBMODSSA-N
MW291.39 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 102970203) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID102970203
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC1CCc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C16H25N3O2/c1-10-7-8-11-13(10)18-14(17-11)12-6-5-9-19(12)15(20)21-16(2,3)4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyXFRLTIUKWIXGSW-KFJBMODSSA-N
XLogP3.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970187
tert-butyl 2-(4-methyl-4,6-dihydro-1H-furo[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970356
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 123475896
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2R)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 95387216
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 66629137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate (CID 102970203) is tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate is CC1CCc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is XFRLTIUKWIXGSW-KFJBMODSSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10-7-8-11-13(10)18-14(17-11)12-6-5-9-19(12)15(20)21-16(2,3)4/h10,12H,5-9H2,1-4H3,(H,17,18)/t10?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.53, 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-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102970203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).