trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid

C16H18N2O6 — CID 842313

IUPACtrans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O6/c19-14(9-5-6-12-13(7-9)24-8-23-12)17-18-15(20)10-3-1-2-4-11(10)16(21)22/h5-7,10-11H,1-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m1/s1
InChIKeyPBEROEOSOCWTCU-GHMZBOCLSA-N
MW334.33 g/mol
LogP1.07
Rot. Bonds3

About trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 842313) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID842313
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nametrans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O6/c19-14(9-5-6-12-13(7-9)24-8-23-12)17-18-15(20)10-3-1-2-4-11(10)16(21)22/h5-7,10-11H,1-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m1/s1
InChIKeyPBEROEOSOCWTCU-GHMZBOCLSA-N
XLogP1.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N'-(1,3-benzodioxole-5-carbonyl)-1-(2-phenoxyacetyl)piperidine-4-carbohydrazide
CID 55631373
N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273889
N'-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273888
trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547883
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 5128114

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (CID 842313) is trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PBEROEOSOCWTCU-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-14(9-5-6-12-13(7-9)24-8-23-12)17-18-15(20)10-3-1-2-4-11(10)16(21)22/h5-7,10-11H,1-4,8H2,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 842313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).