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

C13H17NO3 — CID 5314177

IUPACbenzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1CO
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/t12-/m1/s1
InChIKeyBJTNHGVCFWDNDP-GFCCVEGCSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds3

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

benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 5314177) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID5314177
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1CO
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/t12-/m1/s1
InChIKeyBJTNHGVCFWDNDP-GFCCVEGCSA-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 (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 5314177) is benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1CO.
What is the InChIKey of benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BJTNHGVCFWDNDP-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R)-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 (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 5314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).