[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

C18H25N3O5 — CID 175567575

IUPAC[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C18H25N3O5/c1-11(2)15(26-18(19)25)17(24)21-9-3-4-14(21)16(23)20-13-7-5-12(10-22)6-8-13/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,25)(H,20,23)/t14-,15?/m0/s1
InChIKeyBNMCOISSOMPICS-MLCCFXAWSA-N
MW363.41 g/mol
LogP1.23
Rot. Bonds6

About [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 175567575) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID175567575
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C18H25N3O5/c1-11(2)15(26-18(19)25)17(24)21-9-3-4-14(21)16(23)20-13-7-5-12(10-22)6-8-13/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,25)(H,20,23)/t14-,15?/m0/s1
InChIKeyBNMCOISSOMPICS-MLCCFXAWSA-N
XLogP1.23
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
N-[4-(diethylamino)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527411
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
CID 141292314
[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate
CID 167220590
(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide
CID 110306001
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 39683346
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
[4-[(1-methylpyrrolidine-2-carbonyl)amino]phenyl]methyl 2-methylpropanoate
CID 171546002
(2S)-N-(4-chlorophenyl)-1-(2-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 110354039

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (CID 175567575) is [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is CC(C)C(OC(N)=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is BNMCOISSOMPICS-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11(2)15(26-18(19)25)17(24)21-9-3-4-14(21)16(23)20-13-7-5-12(10-22)6-8-13/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,25)(H,20,23)/t14-,15?/m0/s1.
What are the key properties of [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 363.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175567575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).