N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide

C14H26N2O2S — CID 133112293

IUPACN-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
SMILESCOCCN1C[C@@H](NC(=O)CCSC)[C@H](C2CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-18-7-6-16-9-12(11-3-4-11)13(10-16)15-14(17)5-8-19-2/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1
InChIKeyHOTVZXCACKCIDN-QWHCGFSZSA-N
MW286.44 g/mol
LogP1.21
Rot. Bonds8

About N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide

N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide (PubChem CID 133112293) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
PubChem CID133112293
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC NameN-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
SMILESCOCCN1C[C@@H](NC(=O)CCSC)[C@H](C2CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-18-7-6-16-9-12(11-3-4-11)13(10-16)15-14(17)5-8-19-2/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1
InChIKeyHOTVZXCACKCIDN-QWHCGFSZSA-N
XLogP1.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide (CID 133112293) is N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide is COCCN1C[C@@H](NC(=O)CCSC)[C@H](C2CC2)C1.
What is the InChIKey of N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
The InChIKey is HOTVZXCACKCIDN-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-18-7-6-16-9-12(11-3-4-11)13(10-16)15-14(17)5-8-19-2/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1.
What are the key properties of N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide?
N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide has a molecular weight of 286.44 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 133112293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).