[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride

C13H18ClN3O2 — CID 135905283

IUPAC[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
SMILESNC(=[NH2+])C1CCCN1C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H17N3O2.ClH/c14-12(15)11-7-4-8-16(11)13(17)18-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H3,14,15);1H
InChIKeyNDJNTNSRKAEYGT-UHFFFAOYSA-N
MW283.76 g/mol
LogP-3.09
Rot. Bonds3

About [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride

[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride (PubChem CID 135905283) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
PubChem CID135905283
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
SMILESNC(=[NH2+])C1CCCN1C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H17N3O2.ClH/c14-12(15)11-7-4-8-16(11)13(17)18-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H3,14,15);1H
InChIKeyNDJNTNSRKAEYGT-UHFFFAOYSA-N
XLogP-3.09
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 5-3.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464

Frequently Asked Questions

What is the IUPAC name of [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride?
The IUPAC name of [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride (CID 135905283) is [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride.
What is the SMILES notation for [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride?
The canonical SMILES for [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride is NC(=[NH2+])C1CCCN1C(=O)OCc1ccccc1.[Cl-].
What is the InChIKey of [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride?
The InChIKey is NDJNTNSRKAEYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.ClH/c14-12(15)11-7-4-8-16(11)13(17)18-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H3,14,15);1H.
What are the key properties of [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride?
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride has a molecular weight of 283.76 g/mol, XLogP of -3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride is sourced from PubChem (CID 135905283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).