[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid

C12H20N4O6 — CID 87424561

IUPAC[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid
SMILESCC(=O)N[C@@]1(NC(=O)O)CCCC[C@@]1(NC(C)=O)NC(=O)O
InChIInChI=1S/C12H20N4O6/c1-7(17)13-11(15-9(19)20)5-3-4-6-12(11,14-8(2)18)16-10(21)22/h15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyKQVARHKSSFTPFF-VXGBXAGGSA-N
MW316.31 g/mol
LogP-0.24
Rot. Bonds4

About [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid

[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid (PubChem CID 87424561) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid
PubChem CID87424561
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid
SMILESCC(=O)N[C@@]1(NC(=O)O)CCCC[C@@]1(NC(C)=O)NC(=O)O
InChIInChI=1S/C12H20N4O6/c1-7(17)13-11(15-9(19)20)5-3-4-6-12(11,14-8(2)18)16-10(21)22/h15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyKQVARHKSSFTPFF-VXGBXAGGSA-N
XLogP-0.24
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-acetamidocyclohexyl)azanium chloride
CID 11041618
8-acetamidospiro[4.5]decane-8-carboxylic acid
CID 114818426
N-(1-acetylcyclobutyl)acetamide
CID 59658507
N-(1-cyclopropylcyclopropyl)acetamide
CID 131085975
(1-chlorocyclohexyl)carbamic acid;hydrochloride
CID 70548635
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
N-[1-(2-chloroacetyl)cyclopentyl]acetamide
CID 104701020
1-acetamidocyclobutane-1-carboxamide
CID 58720910
N-(3-methylazepan-3-yl)acetamide
CID 83682814
ethane;N-(1-propan-2-ylcyclobutyl)acetamide
CID 153377340
N-(1-ethylcyclopropyl)acetamide
CID 67691252
2-acetamido-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62519619

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid (CID 87424561) is [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid is CC(=O)N[C@@]1(NC(=O)O)CCCC[C@@]1(NC(C)=O)NC(=O)O.
What is the InChIKey of [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid?
The InChIKey is KQVARHKSSFTPFF-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20N4O6/c1-7(17)13-11(15-9(19)20)5-3-4-6-12(11,14-8(2)18)16-10(21)22/h15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)(H,21,22)/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid?
[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid has a molecular weight of 316.31 g/mol, XLogP of -0.24, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 87424561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).