benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate

C14H19NO4 — CID 22475495

IUPACbenzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1(CO)CO
InChIInChI=1S/C14H19NO4/c16-10-14(11-17)7-4-8-15(14)13(18)19-9-12-5-2-1-3-6-12/h1-3,5-6,16-17H,4,7-11H2
InChIKeyCPSMHFAJFNZUOF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.14
Rot. Bonds4

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

benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22475495) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID22475495
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1(CO)CO
InChIInChI=1S/C14H19NO4/c16-10-14(11-17)7-4-8-15(14)13(18)19-9-12-5-2-1-3-6-12/h1-3,5-6,16-17H,4,7-11H2
InChIKeyCPSMHFAJFNZUOF-UHFFFAOYSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate (CID 22475495) is benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1(CO)CO.
What is the InChIKey of benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CPSMHFAJFNZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-10-14(11-17)7-4-8-15(14)13(18)19-9-12-5-2-1-3-6-12/h1-3,5-6,16-17H,4,7-11H2.
What are the key properties of benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22475495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).