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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Related Compounds

N-[(3S,4R)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methylsulfanylpropanamide
CID 133130563
N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 154899007
N-[(3R,4R)-4-hydroxy-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 110133031
4-chloro-N-[(3S,4R)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethylpyrazole-5-carboxamide
CID 133123711
5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 154899246
N-[(3S,4R)-4-cyclopropyl-1-(2-phenylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
CID 133138745
N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide;hydrochloride
CID 154898027
N-[4-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 156605417
N-[(3S,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
CID 133138396
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 133113348
N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide;hydrochloride
CID 154899379
N-cyclopentyl-3-methylsulfanylpropanamide
CID 60636725

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).