tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate

C17H23N3O4 — CID 169189319

IUPACtert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2ccccc2)CC1C(N)=O
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)20-10-11(9-13(20)14(18)21)15(22)19-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,18,21)(H,19,22)
InChIKeyKNPMQLDGCIYNGO-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 169189319) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID169189319
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Nc2ccccc2)CC1C(N)=O
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)20-10-11(9-13(20)14(18)21)15(22)19-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,18,21)(H,19,22)
InChIKeyKNPMQLDGCIYNGO-UHFFFAOYSA-N
XLogP1.74
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70177183
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate
CID 142903580
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate (CID 169189319) is tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)Nc2ccccc2)CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is KNPMQLDGCIYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)20-10-11(9-13(20)14(18)21)15(22)19-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,18,21)(H,19,22).
What are the key properties of tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169189319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).