[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate

C16H20N4O4 — CID 175009688

IUPAC[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate
SMILESNNC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1OC(N)=O)C2
InChIInChI=1S/C16H20N4O4/c17-16(23)24-13-4-2-1-3-12(13)20-8-10-6-5-9(14(21)19-18)7-11(10)15(20)22/h5-7,12-13H,1-4,8,18H2,(H2,17,23)(H,19,21)/t12-,13-/m1/s1
InChIKeyUYAHXQQBADLGSR-CHWSQXEVSA-N
MW332.36 g/mol
LogP0.65
Rot. Bonds3

About [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate

[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate (PubChem CID 175009688) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate
PubChem CID175009688
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate
SMILESNNC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1OC(N)=O)C2
InChIInChI=1S/C16H20N4O4/c17-16(23)24-13-4-2-1-3-12(13)20-8-10-6-5-9(14(21)19-18)7-11(10)15(20)22/h5-7,12-13H,1-4,8,18H2,(H2,17,23)(H,19,21)/t12-,13-/m1/s1
InChIKeyUYAHXQQBADLGSR-CHWSQXEVSA-N
XLogP0.65
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598358
[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl] carbamate
CID 175127633
[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
CID 137472531
[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
CID 138597810
methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598146
(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
CID 162615289
2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 166426013
4-chloro-N-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 58707854
2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid
CID 67312689
4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide
CID 141304329

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate?
The IUPAC name of [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate (CID 175009688) is [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate.
What is the SMILES notation for [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate?
The canonical SMILES for [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate is NNC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1OC(N)=O)C2.
What is the InChIKey of [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate?
The InChIKey is UYAHXQQBADLGSR-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-16(23)24-13-4-2-1-3-12(13)20-8-10-6-5-9(14(21)19-18)7-11(10)15(20)22/h5-7,12-13H,1-4,8,18H2,(H2,17,23)(H,19,21)/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate?
[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate has a molecular weight of 332.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175009688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).