1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate

C25H37NO4 — CID 143563419

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate
SMILESCC/C=C(\C=C1CC=CC=CC1)CCC1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C25H37NO4/c1-6-11-19(16-20-12-9-7-8-10-13-20)14-15-21-17-26(18-22(21)23(27)29-5)24(28)30-25(2,3)4/h7-11,16,21-22H,6,12-15,17-18H2,1-5H3/b19-11-/t21?,22-/m0/s1
InChIKeyWTLTVYUCISLZKV-NYJUEEHXSA-N
MW415.57 g/mol
LogP5.59
Rot. Bonds6

About 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 143563419) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate
PubChem CID143563419
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate
SMILESCC/C=C(\C=C1CC=CC=CC1)CCC1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C25H37NO4/c1-6-11-19(16-20-12-9-7-8-10-13-20)14-15-21-17-26(18-22(21)23(27)29-5)24(28)30-25(2,3)4/h7-11,16,21-22H,6,12-15,17-18H2,1-5H3/b19-11-/t21?,22-/m0/s1
InChIKeyWTLTVYUCISLZKV-NYJUEEHXSA-N
XLogP5.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate (CID 143563419) is 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate is CC/C=C(\C=C1CC=CC=CC1)CCC1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is WTLTVYUCISLZKV-NYJUEEHXSA-N. The full InChI is InChI=1S/C25H37NO4/c1-6-11-19(16-20-12-9-7-8-10-13-20)14-15-21-17-26(18-22(21)23(27)29-5)24(28)30-25(2,3)4/h7-11,16,21-22H,6,12-15,17-18H2,1-5H3/b19-11-/t21?,22-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 415.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-4-[(Z)-3-(cyclohepta-3,5-dien-1-ylidenemethyl)hex-3-enyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 143563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).