(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate

C16H31N3O7 — CID 56596711

IUPAC(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](N)[C@H](NC(=O)C(C)(C)C)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C14H27N3O2.C2H2O4.H2O/c1-14(2,3)13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6;/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6);1H2/t9-,10+,11+;;/m0../s1
InChIKeySDKHDKMTPMVFGL-WOIXAISOSA-N
MW377.44 g/mol
LogP-0.94
Rot. Bonds2

About (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate

(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate (PubChem CID 56596711) has the molecular formula C16H31N3O7 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate
PubChem CID56596711
Molecular FormulaC16H31N3O7
Molecular Weight377.44 g/mol
Exact Mass377.22
IUPAC Name(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](N)[C@H](NC(=O)C(C)(C)C)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C14H27N3O2.C2H2O4.H2O/c1-14(2,3)13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6;/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6);1H2/t9-,10+,11+;;/m0../s1
InChIKeySDKHDKMTPMVFGL-WOIXAISOSA-N
XLogP-0.94
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate?
The IUPAC name of (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate (CID 56596711) is (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate.
What is the SMILES notation for (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate?
The canonical SMILES for (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate is CN(C)C(=O)[C@H]1CC[C@@H](N)[C@H](NC(=O)C(C)(C)C)C1.O.O=C(O)C(=O)O.
What is the InChIKey of (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate?
The InChIKey is SDKHDKMTPMVFGL-WOIXAISOSA-N. The full InChI is InChI=1S/C14H27N3O2.C2H2O4.H2O/c1-14(2,3)13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6;/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6);1H2/t9-,10+,11+;;/m0../s1.
What are the key properties of (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate?
(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate has a molecular weight of 377.44 g/mol, XLogP of -0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate is sourced from PubChem (CID 56596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).