trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid

C13H23NO4S — CID 154707290

IUPACtrans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
SMILESCS[C@@H]1CCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-5-7-9(13)19-4/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyRPFXHGCRRVSRBG-RNCFNFMXSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds3

About trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid

trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 154707290) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
PubChem CID154707290
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nametrans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
SMILESCS[C@@H]1CCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-5-7-9(13)19-4/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyRPFXHGCRRVSRBG-RNCFNFMXSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 64756805
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
tert-butyl N-[(1R,2R)-1-carbamoyl-2-methylcyclohexyl]carbamate
CID 95903186
tert-butyl N-(1-carbamoyl-2-methylcyclohexyl)carbamate
CID 86778100
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
tert-butyl 2-[(1S,2S)-2-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetate
CID 138475727

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid (CID 154707290) is trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid is CS[C@@H]1CCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is RPFXHGCRRVSRBG-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-5-7-9(13)19-4/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1.
What are the key properties of trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 154707290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).