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

C22H34N2O4 — CID 101403541

IUPACmethyl (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
SMILESC=C[C@@H]1O[C@@H]2C=CCN([C@@H](C(=O)NC3CCCCC3)C(C)C)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C22H34N2O4/c1-5-16-18(22(26)27-4)20-17(28-16)12-9-13-24(20)19(14(2)3)21(25)23-15-10-7-6-8-11-15/h5,9,12,14-20H,1,6-8,10-11,13H2,2-4H3,(H,23,25)/t16-,17+,18+,19+,20+/m0/s1
InChIKeySIJREFNYWWKSTL-OMQSBVIBSA-N
MW390.52 g/mol
LogP2.44
Rot. Bonds6

About 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

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 (PubChem CID 101403541) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101403541
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl (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
SMILESC=C[C@@H]1O[C@@H]2C=CCN([C@@H](C(=O)NC3CCCCC3)C(C)C)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C22H34N2O4/c1-5-16-18(22(26)27-4)20-17(28-16)12-9-13-24(20)19(14(2)3)21(25)23-15-10-7-6-8-11-15/h5,9,12,14-20H,1,6-8,10-11,13H2,2-4H3,(H,23,25)/t16-,17+,18+,19+,20+/m0/s1
InChIKeySIJREFNYWWKSTL-OMQSBVIBSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
tert-butyl (2S,3S,3aS,7aR)-3-[[[(2R,3S,3aS,8aS)-2-ethenyl-4-oxo-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-3-yl]amino]methyl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate
CID 101354370
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
(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
methyl (1R,2S,3S,4S)-3-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1O[C@@H]2C=CCN([C@@H](C(=O)NC3CCCCC3)C(C)C)[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is SIJREFNYWWKSTL-OMQSBVIBSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-5-16-18(22(26)27-4)20-17(28-16)12-9-13-24(20)19(14(2)3)21(25)23-15-10-7-6-8-11-15/h5,9,12,14-20H,1,6-8,10-11,13H2,2-4H3,(H,23,25)/t16-,17+,18+,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).