3-aminopropyl (2S)-piperazine-2-carboxylate

C8H17N3O2 — CID 175395904

IUPAC3-aminopropyl (2S)-piperazine-2-carboxylate
SMILESNCCCOC(=O)[C@@H]1CNCCN1
InChIInChI=1S/C8H17N3O2/c9-2-1-5-13-8(12)7-6-10-3-4-11-7/h7,10-11H,1-6,9H2/t7-/m0/s1
InChIKeyAAISGMXODRZCPC-ZETCQYMHSA-N
MW187.24 g/mol
LogP-1.56
Rot. Bonds4

About 3-aminopropyl (2S)-piperazine-2-carboxylate

3-aminopropyl (2S)-piperazine-2-carboxylate (PubChem CID 175395904) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-aminopropyl (2S)-piperazine-2-carboxylate.

Molecular Properties

Compound Name3-aminopropyl (2S)-piperazine-2-carboxylate
PubChem CID175395904
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3-aminopropyl (2S)-piperazine-2-carboxylate
SMILESNCCCOC(=O)[C@@H]1CNCCN1
InChIInChI=1S/C8H17N3O2/c9-2-1-5-13-8(12)7-6-10-3-4-11-7/h7,10-11H,1-6,9H2/t7-/m0/s1
InChIKeyAAISGMXODRZCPC-ZETCQYMHSA-N
XLogP-1.56
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-aminopropyl (2S)-piperazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl piperazine-2-carboxylate
CID 173092252
ethyl piperazine-2-carboxylate
CID 10633257
3-aminopropyl piperidine-2-carboxylate
CID 71376838
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
piperazine-2-carboxylic acid
CID 2723758
piperazine-2-carboxylic acid;hydrochloride
CID 52987850
ethyl 2-(piperazine-2-carbonylamino)acetate
CID 54250774
(2-methylpropan-2-yl)oxycarbonyl (2S)-piperazine-2-carboxylate
CID 138634649
butyl (2S)-piperidine-2-carboxylate
CID 54130362
1-(1,4,7,10-tetrazacyclododec-2-yl)ethanone
CID 22113791
acetic acid;piperazine-2-carboxamide
CID 14877963
acetic acid;piperazine-2-carboxamide
CID 174786994

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl (2S)-piperazine-2-carboxylate?
The IUPAC name of 3-aminopropyl (2S)-piperazine-2-carboxylate (CID 175395904) is 3-aminopropyl (2S)-piperazine-2-carboxylate.
What is the SMILES notation for 3-aminopropyl (2S)-piperazine-2-carboxylate?
The canonical SMILES for 3-aminopropyl (2S)-piperazine-2-carboxylate is NCCCOC(=O)[C@@H]1CNCCN1.
What is the InChIKey of 3-aminopropyl (2S)-piperazine-2-carboxylate?
The InChIKey is AAISGMXODRZCPC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O2/c9-2-1-5-13-8(12)7-6-10-3-4-11-7/h7,10-11H,1-6,9H2/t7-/m0/s1.
What are the key properties of 3-aminopropyl (2S)-piperazine-2-carboxylate?
3-aminopropyl (2S)-piperazine-2-carboxylate has a molecular weight of 187.24 g/mol, XLogP of -1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl (2S)-piperazine-2-carboxylate is sourced from PubChem (CID 175395904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).