tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C19H28N2O4 — CID 123270754

IUPACtert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)21-12-8-11-19(21,16(22)20-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3,(H,20,22)
InChIKeyRYAYKDVOPGQCSK-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 123270754) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID123270754
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)21-12-8-11-19(21,16(22)20-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3,(H,20,22)
InChIKeyRYAYKDVOPGQCSK-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

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Related Compounds

tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 90330029
tert-butyl 2-[(3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139327786
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
(2R)-1-(2-phenylacetyl)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 155775308
tert-butyl (2R)-2-(3-hydroxypropyl)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11005291
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
CID 19960250
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 123270754) is tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CNC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RYAYKDVOPGQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,3)25-17(23)21-12-8-11-19(21,16(22)20-4)14-24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123270754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).