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

C19H28N2O6 — CID 101381325

IUPACethyl (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
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H28N2O6/c1-6-8-11(20-18(24)27-19(3,4)5)16(22)21-15-13-10-9-12(26-13)14(15)17(23)25-7-2/h6,9-15H,1,7-8H2,2-5H3,(H,20,24)(H,21,22)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyALQPVFJOINNHRQ-UXXRCYHCSA-N
MW380.44 g/mol
LogP1.46
Rot. Bonds7

About 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

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 (PubChem CID 101381325) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101381325
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nameethyl (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
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H28N2O6/c1-6-8-11(20-18(24)27-19(3,4)5)16(22)21-15-13-10-9-12(26-13)14(15)17(23)25-7-2/h6,9-15H,1,7-8H2,2-5H3,(H,20,24)(H,21,22)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyALQPVFJOINNHRQ-UXXRCYHCSA-N
XLogP1.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
CID 10847582
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
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
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
3-[(Tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is ALQPVFJOINNHRQ-UXXRCYHCSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-6-8-11(20-18(24)27-19(3,4)5)16(22)21-15-13-10-9-12(26-13)14(15)17(23)25-7-2/h6,9-15H,1,7-8H2,2-5H3,(H,20,24)(H,21,22)/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 380.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101381325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).