3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid

C14H25N3O3 — CID 123439132

IUPAC3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CC(=O)O)CC1
InChIInChI=1S/C14H25N3O3/c1-9(2)13(15)16-14(20)17-6-4-11(5-7-17)10(3)8-12(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyNYRWLCMHGVSQRZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.94
Rot. Bonds4

About 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid

3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid (PubChem CID 123439132) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid
PubChem CID123439132
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CC(=O)O)CC1
InChIInChI=1S/C14H25N3O3/c1-9(2)13(15)16-14(20)17-6-4-11(5-7-17)10(3)8-12(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyNYRWLCMHGVSQRZ-UHFFFAOYSA-N
XLogP1.94
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.94
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

3-[1-(1-Aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate
CID 91387980
3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
CID 144285388
[1-[[4-(2-Carboxyethyl)piperidine-1-carbonyl]amino]-2-methylpropylidene]azanium
CID 163537220
3-[1-(2,3-Dimethylbutylcarbamoyl)piperidin-4-yl]propanoic acid
CID 64599022
3-(1-Carbamoylpiperidin-4-yl)-2-methylpropanoic acid
CID 84080277
6-[(4-Propan-2-ylpiperidine-1-carbonyl)amino]hexanoic acid
CID 103500260
6-[(3,4-Dimethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 116392313
6-[(3,4-Dimethylpiperidine-1-carbonyl)amino]-4-methylhexanoic acid
CID 116392364
N-(1-aminopropylidene)-4-[(2R)-4-hydroxybutan-2-yl]piperidine-1-carboxamide
CID 143776658
3-[1-[(1-Amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
CID 163537221

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid (CID 123439132) is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid is CC(C)C(N)=NC(=O)N1CCC(C(C)CC(=O)O)CC1.
What is the InChIKey of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid?
The InChIKey is NYRWLCMHGVSQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-9(2)13(15)16-14(20)17-6-4-11(5-7-17)10(3)8-12(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid?
3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 123439132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).