methyl 4-(piperidin-3-ylamino)but-2-ynoate

C10H16N2O2 — CID 115020627

IUPACmethyl 4-(piperidin-3-ylamino)but-2-ynoate
SMILESCOC(=O)C#CCNC1CCCNC1
InChIInChI=1S/C10H16N2O2/c1-14-10(13)5-3-7-12-9-4-2-6-11-8-9/h9,11-12H,2,4,6-8H2,1H3
InChIKeyJMPCFUCEIDKYSB-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.50
Rot. Bonds2

About methyl 4-(piperidin-3-ylamino)but-2-ynoate

methyl 4-(piperidin-3-ylamino)but-2-ynoate (PubChem CID 115020627) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 4-(piperidin-3-ylamino)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(piperidin-3-ylamino)but-2-ynoate
PubChem CID115020627
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl 4-(piperidin-3-ylamino)but-2-ynoate
SMILESCOC(=O)C#CCNC1CCCNC1
InChIInChI=1S/C10H16N2O2/c1-14-10(13)5-3-7-12-9-4-2-6-11-8-9/h9,11-12H,2,4,6-8H2,1H3
InChIKeyJMPCFUCEIDKYSB-UHFFFAOYSA-N
XLogP-0.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethylpiperidin-3-amine
CID 21278340
methyl 3-oxo-3-(piperidin-3-ylamino)propanoate
CID 117126379
2-methoxy-N-[(3S)-piperidin-3-yl]propanamide
CID 103866505
N-piperidin-3-ylpropanamide
CID 3520588
methyl N-(2-amino-2-oxoethyl)-N-piperidin-3-ylcarbamate
CID 60801559
N-[(4-methylcyclohexyl)methyl]piperidin-3-amine
CID 63243171
2-ethoxy-N-[(3R)-piperidin-3-yl]acetamide
CID 28779924
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
4-methoxy-3-methyl-N-[(3S)-piperidin-3-yl]butanamide
CID 103866535
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673
tert-butyl 4-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576

Frequently Asked Questions

What is the IUPAC name of methyl 4-(piperidin-3-ylamino)but-2-ynoate?
The IUPAC name of methyl 4-(piperidin-3-ylamino)but-2-ynoate (CID 115020627) is methyl 4-(piperidin-3-ylamino)but-2-ynoate.
What is the SMILES notation for methyl 4-(piperidin-3-ylamino)but-2-ynoate?
The canonical SMILES for methyl 4-(piperidin-3-ylamino)but-2-ynoate is COC(=O)C#CCNC1CCCNC1.
What is the InChIKey of methyl 4-(piperidin-3-ylamino)but-2-ynoate?
The InChIKey is JMPCFUCEIDKYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-14-10(13)5-3-7-12-9-4-2-6-11-8-9/h9,11-12H,2,4,6-8H2,1H3.
What are the key properties of methyl 4-(piperidin-3-ylamino)but-2-ynoate?
methyl 4-(piperidin-3-ylamino)but-2-ynoate has a molecular weight of 196.25 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(piperidin-3-ylamino)but-2-ynoate is sourced from PubChem (CID 115020627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).