benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate

C16H23NO4 — CID 177494316

IUPACbenzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(O)COC[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(18)10-20-12-15-8-5-9-17(15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1
InChIKeyFMEPTARUPJUYGH-WUJWULDRSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds6

About benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 177494316) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
PubChem CID177494316
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(O)COC[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(18)10-20-12-15-8-5-9-17(15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1
InChIKeyFMEPTARUPJUYGH-WUJWULDRSA-N
XLogP2.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 141263315
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate (CID 177494316) is benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate is CC(O)COC[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FMEPTARUPJUYGH-WUJWULDRSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(18)10-20-12-15-8-5-9-17(15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1.
What are the key properties of benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).