tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C16H30N2O5 — CID 67056480

IUPACtert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(O)C[C@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-15(2,3)18(14(21)22)12-9-10(19)7-8-11(12)17-13(20)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1
InChIKeyFROXCDINIQXSIP-GLXQMMQGSA-N
MW330.43 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 67056480) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID67056480
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(O)C[C@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-15(2,3)18(14(21)22)12-9-10(19)7-8-11(12)17-13(20)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1
InChIKeyFROXCDINIQXSIP-GLXQMMQGSA-N
XLogP2.57
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(diethylamino)-4-hydroxycyclohexyl]carbamate
CID 165497934
tert-butyl N-[2-[butyl(methyl)amino]-4-hydroxycyclohexyl]carbamate
CID 165491681
tert-butyl N-[2-[(3,3-dimethylcyclobutyl)-methylamino]-4-hydroxycyclohexyl]carbamate
CID 165498413
tert-butyl N-[2-[cyclopropyl(2-methylpropyl)amino]-4-hydroxycyclohexyl]carbamate
CID 165491693
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl-[(1R,2S,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
CID 67035009
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 67056480) is tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1CCC(O)C[C@H]1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is FROXCDINIQXSIP-GLXQMMQGSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-15(2,3)18(14(21)22)12-9-10(19)7-8-11(12)17-13(20)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3,(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 330.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67056480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).