1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid

C14H22N2O3 — CID 106232145

IUPAC1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(12(17)18)9-7-5-6-8-10-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyPRYDPRKVOSZGLZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds4

About 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid

1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 106232145) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID106232145
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(12(17)18)9-7-5-6-8-10-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyPRYDPRKVOSZGLZ-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 106232145) is 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid is C#CC(CC)NC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is PRYDPRKVOSZGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(12(17)18)9-7-5-6-8-10-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid?
1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106232145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).