methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate

C19H30N2O4 — CID 102342891

IUPACmethyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
SMILESC=C[C@H]1O[C@H]2C=CCN([C@H](CC)C(=O)NC(C)(C)C)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C19H30N2O4/c1-7-12(17(22)20-19(3,4)5)21-11-9-10-14-16(21)15(18(23)24-6)13(8-2)25-14/h8-10,12-16H,2,7,11H2,1,3-6H3,(H,20,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyUZXXYSRFTSCFHP-IBEHDNSVSA-N
MW350.46 g/mol
LogP1.66
Rot. Bonds5

About methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate

methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate (PubChem CID 102342891) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
PubChem CID102342891
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namemethyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
SMILESC=C[C@H]1O[C@H]2C=CCN([C@H](CC)C(=O)NC(C)(C)C)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C19H30N2O4/c1-7-12(17(22)20-19(3,4)5)21-11-9-10-14-16(21)15(18(23)24-6)13(8-2)25-14/h8-10,12-16H,2,7,11H2,1,3-6H3,(H,20,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyUZXXYSRFTSCFHP-IBEHDNSVSA-N
XLogP1.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403537
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate
CID 101354366
ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate
CID 101381316
ethyl (1R,2S,3S,4S)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101381325
3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101403532
3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101403535
methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403541
(2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide
CID 101403544
ethyl (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101424659
(1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101424666
methyl (1R,2S,3S,4S)-3-[[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342883

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate (CID 102342891) is methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate is C=C[C@H]1O[C@H]2C=CCN([C@H](CC)C(=O)NC(C)(C)C)[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The InChIKey is UZXXYSRFTSCFHP-IBEHDNSVSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-7-12(17(22)20-19(3,4)5)21-11-9-10-14-16(21)15(18(23)24-6)13(8-2)25-14/h8-10,12-16H,2,7,11H2,1,3-6H3,(H,20,22)/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 102342891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).