benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

C13H17NO3 — CID 4576020

IUPACbenzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1CO
InChIInChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
InChIKeyBJTNHGVCFWDNDP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds3

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

benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 4576020) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID4576020
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1CO
InChIInChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
InChIKeyBJTNHGVCFWDNDP-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 4576020) is benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1CO.
What is the InChIKey of benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BJTNHGVCFWDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2.
What are the key properties of benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 4576020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).