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

C19H32N2O4 — CID 101424659

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H](N[C@H](C(=O)NC(C)(C)C)C(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C19H32N2O4/c1-8-24-17(23)13-11-9-10-12(25-11)14(13)20-15(18(2,3)4)16(22)21-19(5,6)7/h9-15,20H,8H2,1-7H3,(H,21,22)/t11-,12+,13-,14+,15-/m1/s1
InChIKeyHOEKTUCJVNGRRQ-QKGCVVFFSA-N
MW352.48 g/mol
LogP1.79
Rot. Bonds5

About 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

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 (PubChem CID 101424659) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101424659
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H](N[C@H](C(=O)NC(C)(C)C)C(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C19H32N2O4/c1-8-24-17(23)13-11-9-10-12(25-11)14(13)20-15(18(2,3)4)16(22)21-19(5,6)7/h9-15,20H,8H2,1-7H3,(H,21,22)/t11-,12+,13-,14+,15-/m1/s1
InChIKeyHOEKTUCJVNGRRQ-QKGCVVFFSA-N
XLogP1.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
(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
ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@@H](N[C@H](C(=O)NC(C)(C)C)C(C)(C)C)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of 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?
The InChIKey is HOEKTUCJVNGRRQ-QKGCVVFFSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-8-24-17(23)13-11-9-10-12(25-11)14(13)20-15(18(2,3)4)16(22)21-19(5,6)7/h9-15,20H,8H2,1-7H3,(H,21,22)/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 352.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101424659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).