methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

C19H31NO4 — CID 58311456

IUPACmethyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESC=CCCCCC(C)C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C19H31NO4/c1-6-7-8-9-10-13(2)17(21)20-12-15-14(11-19(3,4)24-15)16(20)18(22)23-5/h6,13-16H,1,7-12H2,2-5H3/t13?,14-,15?,16-/m0/s1
InChIKeyGSWVXBNWNOFBCM-GRAKBVBRSA-N
MW337.46 g/mol
LogP2.94
Rot. Bonds7

About methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (PubChem CID 58311456) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
PubChem CID58311456
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namemethyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESC=CCCCCC(C)C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C19H31NO4/c1-6-7-8-9-10-13(2)17(21)20-12-15-14(11-19(3,4)24-15)16(20)18(22)23-5/h6,13-16H,1,7-12H2,2-5H3/t13?,14-,15?,16-/m0/s1
InChIKeyGSWVXBNWNOFBCM-GRAKBVBRSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The IUPAC name of methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (CID 58311456) is methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is C=CCCCCC(C)C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)OC.
What is the InChIKey of methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The InChIKey is GSWVXBNWNOFBCM-GRAKBVBRSA-N. The full InChI is InChI=1S/C19H31NO4/c1-6-7-8-9-10-13(2)17(21)20-12-15-14(11-19(3,4)24-15)16(20)18(22)23-5/h6,13-16H,1,7-12H2,2-5H3/t13?,14-,15?,16-/m0/s1.
What are the key properties of methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is sourced from PubChem (CID 58311456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).