[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

C16H27NO3 — CID 176613140

IUPAC[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC#C[C@@]1(NC)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H27NO3/c1-8-16(17-7)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h1,10-11,13-15,17H,9H2,2-7H3/t13-,14+,15-,16+/m1/s1
InChIKeyNFIAZGSEQNOBCZ-QXSJWSMHSA-N
MW281.40 g/mol
LogP1.98
Rot. Bonds5

About [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (PubChem CID 176613140) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
PubChem CID176613140
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC#C[C@@]1(NC)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H27NO3/c1-8-16(17-7)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h1,10-11,13-15,17H,9H2,2-7H3/t13-,14+,15-,16+/m1/s1
InChIKeyNFIAZGSEQNOBCZ-QXSJWSMHSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176612940
[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176612957
[(2R,3R,4S,5S)-4-chloro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
CID 176613205
(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
CID 176613054
[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
CID 176613243
(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
CID 176612767
N-[(2R,3S,4R,5S)-4-hydroxy-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl]acetamide
CID 176613007
(2S,3R,4S,5R)-3-ethenyl-3-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
CID 176612904
(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
CID 176612879
(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176612853
N-[(2R,3R,4R,5S)-4-(dimethylamino)-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl]acetamide
CID 176612852
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (CID 176613140) is [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is C#C[C@@]1(NC)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The InChIKey is NFIAZGSEQNOBCZ-QXSJWSMHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-8-16(17-7)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h1,10-11,13-15,17H,9H2,2-7H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate has a molecular weight of 281.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 176613140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).