tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C18H26N2O4 — CID 76822292

IUPACtert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-12-14(13-9-7-6-8-10-13)11-15(20)16(21)19(4)23-5/h6-10,14-15H,11-12H2,1-5H3
InChIKeyJRGFEBIYQCLESZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 76822292) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID76822292
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-12-14(13-9-7-6-8-10-13)11-15(20)16(21)19(4)23-5/h6-10,14-15H,11-12H2,1-5H3
InChIKeyJRGFEBIYQCLESZ-UHFFFAOYSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159785005
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
N-methoxy-N-methyl-3-phenylcyclobutane-1-carboxamide
CID 58053348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 76822292) is tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate is CON(C)C(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is JRGFEBIYQCLESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-12-14(13-9-7-6-8-10-13)11-15(20)16(21)19(4)23-5/h6-10,14-15H,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 76822292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).