benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

C19H27NO6 — CID 73323760

IUPACbenzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CC(CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-17(22)13-24-16-9-15(11-21)20(10-16)18(23)25-12-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3
InChIKeyFWCNVISMDXYXIV-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.12
Rot. Bonds6

About benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (PubChem CID 73323760) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
PubChem CID73323760
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namebenzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CC(CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-17(22)13-24-16-9-15(11-21)20(10-16)18(23)25-12-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3
InChIKeyFWCNVISMDXYXIV-UHFFFAOYSA-N
XLogP2.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
5-O-benzyl 3-O-tert-butyl (3aS,6R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 10574150
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylic acid
CID 134224493
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (CID 73323760) is benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)COC1CC(CO)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?
The InChIKey is FWCNVISMDXYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-19(2,3)26-17(22)13-24-16-9-15(11-21)20(10-16)18(23)25-12-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3.
What are the key properties of benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 73323760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).