2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile

C16H21N3O3 — CID 142319359

IUPAC2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile
SMILESCCC(NC=O)(C(=O)O)C1CC1.CNc1cccc(C#N)c1
InChIInChI=1S/C8H8N2.C8H13NO3/c1-10-8-4-2-3-7(5-8)6-9;1-2-8(7(11)12,9-5-10)6-3-4-6/h2-5,10H,1H3;5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyFXSFVZKCYAOBKB-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds6

About 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile

2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile (PubChem CID 142319359) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile
PubChem CID142319359
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile
SMILESCCC(NC=O)(C(=O)O)C1CC1.CNc1cccc(C#N)c1
InChIInChI=1S/C8H8N2.C8H13NO3/c1-10-8-4-2-3-7(5-8)6-9;1-2-8(7(11)12,9-5-10)6-3-4-6/h2-5,10H,1H3;5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyFXSFVZKCYAOBKB-UHFFFAOYSA-N
XLogP1.98
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
CID 139384580
N-(3-cyanophenyl)-2-cyclopropylacetamide
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N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827
3-(ethylamino)benzonitrile;3-oxobutanoic acid
CID 174667685
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
CID 63119187

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile?
The IUPAC name of 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile (CID 142319359) is 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile.
What is the SMILES notation for 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile?
The canonical SMILES for 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile is CCC(NC=O)(C(=O)O)C1CC1.CNc1cccc(C#N)c1.
What is the InChIKey of 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile?
The InChIKey is FXSFVZKCYAOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C8H13NO3/c1-10-8-4-2-3-7(5-8)6-9;1-2-8(7(11)12,9-5-10)6-3-4-6/h2-5,10H,1H3;5-6H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile?
2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile has a molecular weight of 303.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile is sourced from PubChem (CID 142319359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).