N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C13H23NO2S — CID 64904123

IUPACN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-2-8-14-13(11-5-3-4-6-11)12-7-9-17(15,16)10-12/h5,12-14H,2-4,6-10H2,1H3
InChIKeyUCNOJQDUGYMIPF-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.90
Rot. Bonds5

About N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 64904123) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID64904123
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-2-8-14-13(11-5-3-4-6-11)12-7-9-17(15,16)10-12/h5,12-14H,2-4,6-10H2,1H3
InChIKeyUCNOJQDUGYMIPF-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine 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

1-(cyclopenten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64904121
1-(cycloocten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 106654139
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[cyclohexen-1-yl(oxan-4-yl)methyl]propan-1-amine
CID 55133142
cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64903915
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[cyclopenten-1-yl-(2-methylcyclopropyl)methyl]propan-1-amine
CID 62079995
N-[cycloocten-1-yl(oxolan-3-yl)methyl]propan-1-amine
CID 106653224
N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
CID 106656859
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911

Frequently Asked Questions

What is the IUPAC name of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 64904123) is N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(C1=CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is UCNOJQDUGYMIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-2-8-14-13(11-5-3-4-6-11)12-7-9-17(15,16)10-12/h5,12-14H,2-4,6-10H2,1H3.
What are the key properties of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64904123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).