(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid

C13H15N3O5 — CID 89249618

IUPAC(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
SMILESO=NN1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-15(16(11)14-20)13(19)21-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)/t11-/m0/s1
InChIKeyHABWQSVCPSGWHA-NSHDSACASA-N
MW293.28 g/mol
LogP1.77
Rot. Bonds4

About (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid

(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid (PubChem CID 89249618) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
PubChem CID89249618
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
SMILESO=NN1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-15(16(11)14-20)13(19)21-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)/t11-/m0/s1
InChIKeyHABWQSVCPSGWHA-NSHDSACASA-N
XLogP1.77
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate
CID 91057408
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429

Frequently Asked Questions

What is the IUPAC name of (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid?
The IUPAC name of (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid (CID 89249618) is (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid?
The canonical SMILES for (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid is O=NN1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid?
The InChIKey is HABWQSVCPSGWHA-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12(18)11-7-4-8-15(16(11)14-20)13(19)21-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid?
(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid is sourced from PubChem (CID 89249618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).