(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide

C10H18N4O — CID 118565917

IUPAC(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H18N4O/c1-7-6-8(10(15)14(2)3)4-5-9(7)12-13-11/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyVLUVDZUKFDVDEX-VGMNWLOBSA-N
MW210.28 g/mol
LogP2.19
Rot. Bonds2

About (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide

(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide (PubChem CID 118565917) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide
PubChem CID118565917
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H18N4O/c1-7-6-8(10(15)14(2)3)4-5-9(7)12-13-11/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyVLUVDZUKFDVDEX-VGMNWLOBSA-N
XLogP2.19
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide (CID 118565917) is (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide is C[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is VLUVDZUKFDVDEX-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18N4O/c1-7-6-8(10(15)14(2)3)4-5-9(7)12-13-11/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide?
(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 210.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 118565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).