(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide

C14H21N3O3 — CID 129333968

IUPAC(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide
SMILESC[C@@H]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2nccn2C)O1
InChIInChI=1S/C14H21N3O3/c1-9-3-4-11(20-9)14(18)16-10-5-8-19-12(10)13-15-6-7-17(13)2/h6-7,9-12H,3-5,8H2,1-2H3,(H,16,18)/t9-,10+,11+,12+/m1/s1
InChIKeyMZSHKNMKFRLGDH-RHYQMDGZSA-N
MW279.34 g/mol
LogP0.93
Rot. Bonds3

About (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide

(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide (PubChem CID 129333968) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide
PubChem CID129333968
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide
SMILESC[C@@H]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2nccn2C)O1
InChIInChI=1S/C14H21N3O3/c1-9-3-4-11(20-9)14(18)16-10-5-8-19-12(10)13-15-6-7-17(13)2/h6-7,9-12H,3-5,8H2,1-2H3,(H,16,18)/t9-,10+,11+,12+/m1/s1
InChIKeyMZSHKNMKFRLGDH-RHYQMDGZSA-N
XLogP0.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide (CID 129333968) is (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide is C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2nccn2C)O1.
What is the InChIKey of (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide?
The InChIKey is MZSHKNMKFRLGDH-RHYQMDGZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-3-4-11(20-9)14(18)16-10-5-8-19-12(10)13-15-6-7-17(13)2/h6-7,9-12H,3-5,8H2,1-2H3,(H,16,18)/t9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide?
(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 129333968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).