methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

C23H35N3O4 — CID 67495407

IUPACmethyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C23H35N3O4/c1-30-18(27)8-12-25-22(29)20-17-7-6-16(23(17)9-10-23)19(20)21(28)24-11-2-3-13-26-14-4-5-15-26/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H,24,28)(H,25,29)/t16-,17+,19-,20-/m1/s1
InChIKeyLTXRBAGUQVLJBQ-PIKOESSRSA-N
MW417.55 g/mol
LogP1.49
Rot. Bonds10

About methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (PubChem CID 67495407) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
PubChem CID67495407
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Namemethyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C23H35N3O4/c1-30-18(27)8-12-25-22(29)20-17-7-6-16(23(17)9-10-23)19(20)21(28)24-11-2-3-13-26-14-4-5-15-26/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H,24,28)(H,25,29)/t16-,17+,19-,20-/m1/s1
InChIKeyLTXRBAGUQVLJBQ-PIKOESSRSA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (CID 67495407) is methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The InChIKey is LTXRBAGUQVLJBQ-PIKOESSRSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-30-18(27)8-12-25-22(29)20-17-7-6-16(23(17)9-10-23)19(20)21(28)24-11-2-3-13-26-14-4-5-15-26/h6-7,16-17,19-20H,2-5,8-15H2,1H3,(H,24,28)(H,25,29)/t16-,17+,19-,20-/m1/s1.
What are the key properties of methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate has a molecular weight of 417.55 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67495407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).