trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate

C20H31NO3 — CID 70326790

IUPACtrans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1CCCN1C(=O)CCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)OC
InChIInChI=1S/C20H31NO3/c1-3-17-12-10-14-21(17)19(22)13-9-7-5-4-6-8-11-16-15-18(16)20(23)24-2/h3,8,11,16-18H,1,4-7,9-10,12-15H2,2H3/b11-8-/t16-,17-,18+/m1/s1
InChIKeyAJQGQCFGYDMVFO-GNQFCQHOSA-N
MW333.47 g/mol
LogP3.87
Rot. Bonds10

About trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate (PubChem CID 70326790) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
PubChem CID70326790
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametrans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1CCCN1C(=O)CCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)OC
InChIInChI=1S/C20H31NO3/c1-3-17-12-10-14-21(17)19(22)13-9-7-5-4-6-8-11-16-15-18(16)20(23)24-2/h3,8,11,16-18H,1,4-7,9-10,12-15H2,2H3/b11-8-/t16-,17-,18+/m1/s1
InChIKeyAJQGQCFGYDMVFO-GNQFCQHOSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate (CID 70326790) is trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate is C=C[C@@H]1CCCN1C(=O)CCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is AJQGQCFGYDMVFO-GNQFCQHOSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-17-12-10-14-21(17)19(22)13-9-7-5-4-6-8-11-16-15-18(16)20(23)24-2/h3,8,11,16-18H,1,4-7,9-10,12-15H2,2H3/b11-8-/t16-,17-,18+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70326790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).