benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate

C14H19N3O3 — CID 23626155

IUPACbenzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](/C(N)=N/O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O3/c1-10-7-8-12(13(15)16-19)17(10)14(18)20-9-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H2,15,16)/t10?,12-/m0/s1
InChIKeyDPQIFXUCRDHRRL-KFJBMODSSA-N
MW277.32 g/mol
LogP1.92
Rot. Bonds3

About benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate

benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 23626155) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID23626155
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namebenzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](/C(N)=N/O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O3/c1-10-7-8-12(13(15)16-19)17(10)14(18)20-9-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H2,15,16)/t10?,12-/m0/s1
InChIKeyDPQIFXUCRDHRRL-KFJBMODSSA-N
XLogP1.92
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate (CID 23626155) is benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate is CC1CC[C@@H](/C(N)=N/O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is DPQIFXUCRDHRRL-KFJBMODSSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-7-8-12(13(15)16-19)17(10)14(18)20-9-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H2,15,16)/t10?,12-/m0/s1.
What are the key properties of benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate?
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23626155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).