benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate

C13H17NO3 — CID 123268049

IUPACbenzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(CO)CN1
InChIInChI=1S/C13H17NO3/c15-8-11-6-12(14-7-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
InChIKeyYFOHMLCPIQRKCD-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.70
Rot. Bonds4

About benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate

benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate (PubChem CID 123268049) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
PubChem CID123268049
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(CO)CN1
InChIInChI=1S/C13H17NO3/c15-8-11-6-12(14-7-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
InChIKeyYFOHMLCPIQRKCD-UHFFFAOYSA-N
XLogP0.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
CID 142090727
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
benzyl 1,3-thiazolidine-4-carboxylate;hydrochloride
CID 70055979
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
(4S)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 5318293
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 65126834
(4-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127144

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate (CID 123268049) is benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CC(CO)CN1.
What is the InChIKey of benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is YFOHMLCPIQRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-8-11-6-12(14-7-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2.
What are the key properties of benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate?
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123268049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).