tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate

C17H31N3O3 — CID 51476594

IUPACtert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O3/c1-13-7-5-6-8-14(13)18-15(21)19-9-11-20(12-10-19)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyHRSPGPYUXIUAPW-KGLIPLIRSA-N
MW325.45 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 51476594) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate
PubChem CID51476594
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O3/c1-13-7-5-6-8-14(13)18-15(21)19-9-11-20(12-10-19)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyHRSPGPYUXIUAPW-KGLIPLIRSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylcycloheptyl)piperidine-1-carboxamide
CID 115665269
tert-butyl 4-[[(2-methylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103730078
tert-butyl (3S)-3-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]piperidine-1-carboxylate
CID 124750324
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924509
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
CID 95041598
N-(2-methylcyclopentyl)morpholine-4-carboxamide
CID 115613523
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate (CID 51476594) is tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate is C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is HRSPGPYUXIUAPW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-13-7-5-6-8-14(13)18-15(21)19-9-11-20(12-10-19)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 51476594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).