(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide

C13H25NO3 — CID 164632657

IUPAC(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide
SMILESCOCC(C)(C)CNC(=O)[C@]1(C)CCCCO1
InChIInChI=1S/C13H25NO3/c1-12(2,10-16-4)9-14-11(15)13(3)7-5-6-8-17-13/h5-10H2,1-4H3,(H,14,15)/t13-/m0/s1
InChIKeyKEQKNUKJHOTURQ-ZDUSSCGKSA-N
MW243.35 g/mol
LogP1.73
Rot. Bonds5

About (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide

(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide (PubChem CID 164632657) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide
PubChem CID164632657
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide
SMILESCOCC(C)(C)CNC(=O)[C@]1(C)CCCCO1
InChIInChI=1S/C13H25NO3/c1-12(2,10-16-4)9-14-11(15)13(3)7-5-6-8-17-13/h5-10H2,1-4H3,(H,14,15)/t13-/m0/s1
InChIKeyKEQKNUKJHOTURQ-ZDUSSCGKSA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide?
The IUPAC name of (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide (CID 164632657) is (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide is COCC(C)(C)CNC(=O)[C@]1(C)CCCCO1.
What is the InChIKey of (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide?
The InChIKey is KEQKNUKJHOTURQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,10-16-4)9-14-11(15)13(3)7-5-6-8-17-13/h5-10H2,1-4H3,(H,14,15)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide?
(2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide has a molecular weight of 243.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxy-2,2-dimethylpropyl)-2-methyloxane-2-carboxamide is sourced from PubChem (CID 164632657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).