tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate

C15H25N3O2 — CID 141424903

IUPACtert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-13-6-4-5-12(9-13)10-18-8-7-16-11-18/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyHEVSYHLLNMKZIH-OLZOCXBDSA-N
MW279.38 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate (PubChem CID 141424903) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
PubChem CID141424903
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-13-6-4-5-12(9-13)10-18-8-7-16-11-18/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyHEVSYHLLNMKZIH-OLZOCXBDSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(pyrazol-1-ylmethyl)cyclohexyl]carbamate
CID 168960443
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847
tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
CID 70036969
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
CID 165490503
tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate
CID 68830593
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate (CID 141424903) is tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Cn2ccnc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate?
The InChIKey is HEVSYHLLNMKZIH-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-13-6-4-5-12(9-13)10-18-8-7-16-11-18/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,17,19)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 141424903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).