benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate

C30H47NO4 — CID 71507060

IUPACbenzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCC(=O)/C=C/C[C@H]1CC[C@@H]([C@@H](O)CCCCCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H47NO4/c1-3-5-7-9-13-19-27(32)20-15-18-26-22-23-28(29(33)21-14-8-6-4-2)31(26)30(34)35-24-25-16-11-10-12-17-25/h10-12,15-17,20,26,28-29,33H,3-9,13-14,18-19,21-24H2,1-2H3/b20-15+/t26-,28-,29-/m0/s1
InChIKeySLNMNIDECQMKQK-QXMVQNRFSA-N
MW485.71 g/mol
LogP7.36
Rot. Bonds17

About benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate

benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 71507060) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate
PubChem CID71507060
Molecular FormulaC30H47NO4
Molecular Weight485.71 g/mol
Exact Mass485.35
IUPAC Namebenzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCC(=O)/C=C/C[C@H]1CC[C@@H]([C@@H](O)CCCCCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H47NO4/c1-3-5-7-9-13-19-27(32)20-15-18-26-22-23-28(29(33)21-14-8-6-4-2)31(26)30(34)35-24-25-16-11-10-12-17-25/h10-12,15-17,20,26,28-29,33H,3-9,13-14,18-19,21-24H2,1-2H3/b20-15+/t26-,28-,29-/m0/s1
InChIKeySLNMNIDECQMKQK-QXMVQNRFSA-N
XLogP7.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
CID 11002835
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 10640527
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
(E)-1-phenylmethoxyoct-1-en-3-one
CID 70102964
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate (CID 71507060) is benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate is CCCCCCCC(=O)/C=C/C[C@H]1CC[C@@H]([C@@H](O)CCCCCC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is SLNMNIDECQMKQK-QXMVQNRFSA-N. The full InChI is InChI=1S/C30H47NO4/c1-3-5-7-9-13-19-27(32)20-15-18-26-22-23-28(29(33)21-14-8-6-4-2)31(26)30(34)35-24-25-16-11-10-12-17-25/h10-12,15-17,20,26,28-29,33H,3-9,13-14,18-19,21-24H2,1-2H3/b20-15+/t26-,28-,29-/m0/s1.
What are the key properties of benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate?
benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 485.71 g/mol, XLogP of 7.36, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-2-[(1S)-1-hydroxyheptyl]-5-[(E)-4-oxoundec-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71507060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).