benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate

C20H23N3O5 — CID 68959389

IUPACbenzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESO=C(NC(C(=O)N1CCCC1)C(O)c1cc[n+]([O-])cc1)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c24-18(16-8-12-23(27)13-9-16)17(19(25)22-10-4-5-11-22)21-20(26)28-14-15-6-2-1-3-7-15/h1-3,6-9,12-13,17-18,24H,4-5,10-11,14H2,(H,21,26)
InChIKeyXNZPYNHGOHQHJM-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.27
Rot. Bonds6

About benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate

benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 68959389) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID68959389
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namebenzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESO=C(NC(C(=O)N1CCCC1)C(O)c1cc[n+]([O-])cc1)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c24-18(16-8-12-23(27)13-9-16)17(19(25)22-10-4-5-11-22)21-20(26)28-14-15-6-2-1-3-7-15/h1-3,6-9,12-13,17-18,24H,4-5,10-11,14H2,(H,21,26)
InChIKeyXNZPYNHGOHQHJM-UHFFFAOYSA-N
XLogP1.27
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 68959389) is benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate is O=C(NC(C(=O)N1CCCC1)C(O)c1cc[n+]([O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is XNZPYNHGOHQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-18(16-8-12-23(27)13-9-16)17(19(25)22-10-4-5-11-22)21-20(26)28-14-15-6-2-1-3-7-15/h1-3,6-9,12-13,17-18,24H,4-5,10-11,14H2,(H,21,26).
What are the key properties of benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 385.42 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 68959389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).