benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate

C23H30N2O5 — CID 10693120

IUPACbenzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C1CCCCCC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C23H30N2O5/c1-16-9-5-2-3-8-12-19(24-21(16)27)22(28)25-14-18(26)13-20(25)23(29)30-15-17-10-6-4-7-11-17/h4,6-7,10-11,18-20,26H,1-3,5,8-9,12-15H2,(H,24,27)/t18-,19+,20+/m1/s1
InChIKeyMILGFJIFLUKCJC-AABGKKOBSA-N
MW414.50 g/mol
LogP2.09
Rot. Bonds4

About benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 10693120) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID10693120
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namebenzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=C1CCCCCC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C23H30N2O5/c1-16-9-5-2-3-8-12-19(24-21(16)27)22(28)25-14-18(26)13-20(25)23(29)30-15-17-10-6-4-7-11-17/h4,6-7,10-11,18-20,26H,1-3,5,8-9,12-15H2,(H,24,27)/t18-,19+,20+/m1/s1
InChIKeyMILGFJIFLUKCJC-AABGKKOBSA-N
XLogP2.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 44778154

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate (CID 10693120) is benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate is C=C1CCCCCC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is MILGFJIFLUKCJC-AABGKKOBSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-16-9-5-2-3-8-12-19(24-21(16)27)22(28)25-14-18(26)13-20(25)23(29)30-15-17-10-6-4-7-11-17/h4,6-7,10-11,18-20,26H,1-3,5,8-9,12-15H2,(H,24,27)/t18-,19+,20+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).