methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate

C19H28N2O4 — CID 164729551

IUPACmethyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)20-19(12-16(22)24-4)10-11-21(14-19)13-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,20,23)
InChIKeyRVFFLOMVIOZRTG-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.72
Rot. Bonds5

About methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate

methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate (PubChem CID 164729551) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
PubChem CID164729551
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namemethyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)20-19(12-16(22)24-4)10-11-21(14-19)13-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,20,23)
InChIKeyRVFFLOMVIOZRTG-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
N-[(3-acetamido-1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 126807065
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]carbamate
CID 130269222
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate (CID 164729551) is methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate is COC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate?
The InChIKey is RVFFLOMVIOZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)20-19(12-16(22)24-4)10-11-21(14-19)13-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate?
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate has a molecular weight of 348.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 164729551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).