N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide

C12H23NO2 — CID 134550179

IUPACN-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide
SMILESCCCCC1O[C@H](C)C(NC=O)C[C@@H]1C
InChIInChI=1S/C12H23NO2/c1-4-5-6-12-9(2)7-11(13-8-14)10(3)15-12/h8-12H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11?,12?/m0/s1
InChIKeyRPTKWBLBCOHNQW-DMOGRIERSA-N
MW213.32 g/mol
LogP2.10
Rot. Bonds5

About N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide

N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide (PubChem CID 134550179) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide.

Molecular Properties

Compound NameN-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide
PubChem CID134550179
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide
SMILESCCCCC1O[C@H](C)C(NC=O)C[C@@H]1C
InChIInChI=1S/C12H23NO2/c1-4-5-6-12-9(2)7-11(13-8-14)10(3)15-12/h8-12H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11?,12?/m0/s1
InChIKeyRPTKWBLBCOHNQW-DMOGRIERSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide?
The IUPAC name of N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide (CID 134550179) is N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide.
What is the SMILES notation for N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide?
The canonical SMILES for N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide is CCCCC1O[C@H](C)C(NC=O)C[C@@H]1C.
What is the InChIKey of N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide?
The InChIKey is RPTKWBLBCOHNQW-DMOGRIERSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-12-9(2)7-11(13-8-14)10(3)15-12/h8-12H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11?,12?/m0/s1.
What are the key properties of N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide?
N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide has a molecular weight of 213.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide is sourced from PubChem (CID 134550179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).