1-prop-2-ynylazepane-2-carboxylic acid

C10H15NO2 — CID 64563153

IUPAC1-prop-2-ynylazepane-2-carboxylic acid
SMILESC#CCN1CCCCCC1C(=O)O
InChIInChI=1S/C10H15NO2/c1-2-7-11-8-5-3-4-6-9(11)10(12)13/h1,9H,3-8H2,(H,12,13)
InChIKeyDMHGIGHUMMXPIJ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.95
Rot. Bonds2

About 1-prop-2-ynylazepane-2-carboxylic acid

1-prop-2-ynylazepane-2-carboxylic acid (PubChem CID 64563153) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-prop-2-ynylazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-ynylazepane-2-carboxylic acid
PubChem CID64563153
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-prop-2-ynylazepane-2-carboxylic acid
SMILESC#CCN1CCCCCC1C(=O)O
InChIInChI=1S/C10H15NO2/c1-2-7-11-8-5-3-4-6-9(11)10(12)13/h1,9H,3-8H2,(H,12,13)
InChIKeyDMHGIGHUMMXPIJ-UHFFFAOYSA-N
XLogP0.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-prop-2-ynylpiperidine-2-carboxylic acid
CID 28819925
(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665
(2S)-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 121226761
2-methoxy-1-(1-prop-2-ynylpiperidin-2-yl)ethanone
CID 143198247
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
1-(2-deuterioethyl)piperidine-2-carboxylic acid
CID 139894502
(2S)-1-(2,2-dimethylpropyl)piperidine-2-carboxylic acid
CID 139572604
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
1-(1-prop-2-ynylazepan-2-yl)propan-2-one
CID 79560607
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylazepane-2-carboxylic acid?
The IUPAC name of 1-prop-2-ynylazepane-2-carboxylic acid (CID 64563153) is 1-prop-2-ynylazepane-2-carboxylic acid.
What is the SMILES notation for 1-prop-2-ynylazepane-2-carboxylic acid?
The canonical SMILES for 1-prop-2-ynylazepane-2-carboxylic acid is C#CCN1CCCCCC1C(=O)O.
What is the InChIKey of 1-prop-2-ynylazepane-2-carboxylic acid?
The InChIKey is DMHGIGHUMMXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-7-11-8-5-3-4-6-9(11)10(12)13/h1,9H,3-8H2,(H,12,13).
What are the key properties of 1-prop-2-ynylazepane-2-carboxylic acid?
1-prop-2-ynylazepane-2-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylazepane-2-carboxylic acid is sourced from PubChem (CID 64563153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).