tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C17H32N2O4 — CID 147823872

IUPACtert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC1CC[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-11-8-9-12(18-14(20)22-16(2,3)4)13(10-11)19-15(21)23-17(5,6)7/h11-13H,8-10H2,1-7H3,(H,18,20)(H,19,21)/t11?,12-,13+/m0/s1
InChIKeyHPTFJRATJIOBIE-LWNNLKQOSA-N
MW328.45 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 147823872) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID147823872
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC1CC[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-11-8-9-12(18-14(20)22-16(2,3)4)13(10-11)19-15(21)23-17(5,6)7/h11-13H,8-10H2,1-7H3,(H,18,20)(H,19,21)/t11?,12-,13+/m0/s1
InChIKeyHPTFJRATJIOBIE-LWNNLKQOSA-N
XLogP3.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-methylcyclohexyl]carbamate
CID 154537617
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R)-2-[(3-methylcyclopentanecarbonyl)amino]cyclohexyl]carbamate
CID 158963051
tert-butyl N-[2-[(3-methylcyclohexyl)amino]cyclopropyl]carbamate
CID 107238142
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
CID 86650624
tert-butyl N-[(1S,2S)-2-(ethylamino)cyclobutyl]carbamate
CID 162423539
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,2S,3R)-3-fluoro-2-methylcyclopentyl]carbamate
CID 126652040
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 147823872) is tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC1CC[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is HPTFJRATJIOBIE-LWNNLKQOSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-11-8-9-12(18-14(20)22-16(2,3)4)13(10-11)19-15(21)23-17(5,6)7/h11-13H,8-10H2,1-7H3,(H,18,20)(H,19,21)/t11?,12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 328.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 147823872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).