benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate

C17H19N3O3 — CID 175062089

IUPACbenzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1nccc(CO)n1
InChIInChI=1S/C17H19N3O3/c21-11-14-8-9-18-16(19-14)15-7-4-10-20(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,15,21H,4,7,10-12H2
InChIKeyCSOBJOQQGWKQQV-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.44
Rot. Bonds4

About benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate

benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 175062089) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID175062089
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namebenzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1nccc(CO)n1
InChIInChI=1S/C17H19N3O3/c21-11-14-8-9-18-16(19-14)15-7-4-10-20(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,15,21H,4,7,10-12H2
InChIKeyCSOBJOQQGWKQQV-UHFFFAOYSA-N
XLogP2.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 137498982
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl (2S)-2-(8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58056741
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 175062089) is benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1c1nccc(CO)n1.
What is the InChIKey of benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CSOBJOQQGWKQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-11-14-8-9-18-16(19-14)15-7-4-10-20(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,15,21H,4,7,10-12H2.
What are the key properties of benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175062089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).