benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate

C17H23NO3 — CID 54578974

IUPACbenzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-11-16(19)15-10-7-12-18(15)17(20)21-13-14-8-5-4-6-9-14/h2,4-6,8-9,15-16,19H,1,3,7,10-13H2/t15-,16-/m1/s1
InChIKeyVWRGHZGXQOMBKH-HZPDHXFCSA-N
MW289.37 g/mol
LogP3.11
Rot. Bonds6

About benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate (PubChem CID 54578974) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
PubChem CID54578974
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-11-16(19)15-10-7-12-18(15)17(20)21-13-14-8-5-4-6-9-14/h2,4-6,8-9,15-16,19H,1,3,7,10-13H2/t15-,16-/m1/s1
InChIKeyVWRGHZGXQOMBKH-HZPDHXFCSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
9H-fluoren-9-ylmethyl (2S)-2-(1-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 18610696
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate (CID 54578974) is benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate is C=CCC[C@@H](O)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VWRGHZGXQOMBKH-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-11-16(19)15-10-7-12-18(15)17(20)21-13-14-8-5-4-6-9-14/h2,4-6,8-9,15-16,19H,1,3,7,10-13H2/t15-,16-/m1/s1.
What are the key properties of benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54578974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).