1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane

C12H23N2O5S- — CID 153295983

IUPAC1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(NS(=O)[O-])CC1
InChIInChI=1S/C12H24N2O5S/c1-11(2,3)19-10(15)13-8-12(16)6-4-9(5-7-12)14-20(17)18/h9,14,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)/p-1
InChIKeyAYLUOHQFAHCXNC-UHFFFAOYSA-M
MW307.39 g/mol
LogP0.57
Rot. Bonds4

About 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane

1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane (PubChem CID 153295983) has the molecular formula C12H23N2O5S- and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane.

Molecular Properties

Compound Name1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
PubChem CID153295983
Molecular FormulaC12H23N2O5S-
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(NS(=O)[O-])CC1
InChIInChI=1S/C12H24N2O5S/c1-11(2,3)19-10(15)13-8-12(16)6-4-9(5-7-12)14-20(17)18/h9,14,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)/p-1
InChIKeyAYLUOHQFAHCXNC-UHFFFAOYSA-M
XLogP0.57
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinoamino)cyclohexane
CID 153295984
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-[[(3aR,6aS)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455617
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
CID 163947418
tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 126455006
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
tert-butyl N-[(4,4-dimethylcyclohexyl)amino]carbamate
CID 90065651
tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
CID 102730728
tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
CID 97134367
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane?
The IUPAC name of 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane (CID 153295983) is 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane.
What is the SMILES notation for 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane?
The canonical SMILES for 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane is CC(C)(C)OC(=O)NCC1(O)CCC(NS(=O)[O-])CC1.
What is the InChIKey of 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane?
The InChIKey is AYLUOHQFAHCXNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N2O5S/c1-11(2,3)19-10(15)13-8-12(16)6-4-9(5-7-12)14-20(17)18/h9,14,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)/p-1.
What are the key properties of 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane?
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane has a molecular weight of 307.39 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane is sourced from PubChem (CID 153295983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).