benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate

C16H23NO3 — CID 56976616

IUPACbenzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
SMILESCCCC(O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-2-7-15(18)14-10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,18H,2,6-7,10-12H2,1H3
InChIKeySWRJUBCFIQYRCR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.95
Rot. Bonds5

About benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate

benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate (PubChem CID 56976616) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
PubChem CID56976616
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
SMILESCCCC(O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-2-7-15(18)14-10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,18H,2,6-7,10-12H2,1H3
InChIKeySWRJUBCFIQYRCR-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 22860055
benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
CID 15894128
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate (CID 56976616) is benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate is CCCC(O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate?
The InChIKey is SWRJUBCFIQYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-7-15(18)14-10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,18H,2,6-7,10-12H2,1H3.
What are the key properties of benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate?
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56976616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).