(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide

C13H22N2O4S — CID 120789394

IUPAC(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide
SMILESC=CCN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-2-6-15(10-5-7-20(17,18)9-10)13(16)12-4-3-11(8-14)19-12/h2,10-12H,1,3-9,14H2/t10?,11-,12+/m1/s1
InChIKeyRGSUMEJZHMQNQC-SAIIYOCFSA-N
MW302.40 g/mol
LogP-0.31
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide (PubChem CID 120789394) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide
PubChem CID120789394
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide
SMILESC=CCN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-2-6-15(10-5-7-20(17,18)9-10)13(16)12-4-3-11(8-14)19-12/h2,10-12H,1,3-9,14H2/t10?,11-,12+/m1/s1
InChIKeyRGSUMEJZHMQNQC-SAIIYOCFSA-N
XLogP-0.31
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975420
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668
cis-(1R,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 97022026
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 124860037
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
CID 119950451
N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60560710
(2S,5R)-5-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N-cyclopropyloxolane-2-carboxamide
CID 120786668
(3S)-1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70659127
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-prop-2-enylacetamide
CID 51124309
(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 60560788

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide (CID 120789394) is (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide is C=CCN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCS(=O)(=O)C1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide?
The InChIKey is RGSUMEJZHMQNQC-SAIIYOCFSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-6-15(10-5-7-20(17,18)9-10)13(16)12-4-3-11(8-14)19-12/h2,10-12H,1,3-9,14H2/t10?,11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide has a molecular weight of 302.40 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide is sourced from PubChem (CID 120789394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).