(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide

C13H25NO2 — CID 169194359

IUPAC(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@H]1CCOC1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)14-12(15)10-7-8-16-9-10/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyMEXISRCCDQOILV-WDEREUQCSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds4

About (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide

(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide (PubChem CID 169194359) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide
PubChem CID169194359
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@H]1CCOC1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)14-12(15)10-7-8-16-9-10/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyMEXISRCCDQOILV-WDEREUQCSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide (CID 169194359) is (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide is CCC[C@@H](NC(=O)[C@H]1CCOC1)C(C)(C)C.
What is the InChIKey of (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide?
The InChIKey is MEXISRCCDQOILV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)14-12(15)10-7-8-16-9-10/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide?
(3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide has a molecular weight of 227.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-2,2-dimethylhexan-3-yl]oxolane-3-carboxamide is sourced from PubChem (CID 169194359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).