(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

C22H38N2OS — CID 11153167

IUPAC(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@@H](SCc1ccccc1)C(C)C
InChIInChI=1S/C22H38N2OS/c1-5-6-14-21(23-24-15-10-13-20(24)16-25-4)22(18(2)3)26-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,5-6,10,13-17H2,1-4H3/t20-,21+,22-/m0/s1
InChIKeyXRURNBIOVGBTIH-BDTNDASRSA-N
MW378.63 g/mol
LogP5.12
Rot. Bonds12

About (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 11153167) has the molecular formula C22H38N2OS and a molecular weight of 378.63 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
PubChem CID11153167
Molecular FormulaC22H38N2OS
Molecular Weight378.63 g/mol
Exact Mass378.27
IUPAC Name(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@@H](SCc1ccccc1)C(C)C
InChIInChI=1S/C22H38N2OS/c1-5-6-14-21(23-24-15-10-13-20(24)16-25-4)22(18(2)3)26-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,5-6,10,13-17H2,1-4H3/t20-,21+,22-/m0/s1
InChIKeyXRURNBIOVGBTIH-BDTNDASRSA-N
XLogP5.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11235668
(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11247681
(2S)-2-(methoxymethyl)-N-[(3R)-4-methyl-1-phenylpentan-3-yl]pyrrolidin-1-amine
CID 135001015
(2S)-2-(methoxymethyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolidin-1-amine
CID 135000070
(2S)-N-[(1R)-1,3-diphenylpropyl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 134924028
CID 10875591
CID 10875591
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641
CID 10925908
CID 10925908
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylthiourea
CID 135042441
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
[(1R,2R)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87107130

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The IUPAC name of (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (CID 11153167) is (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is CCCC[C@@H](NN1CCC[C@H]1COC)[C@@H](SCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The InChIKey is XRURNBIOVGBTIH-BDTNDASRSA-N. The full InChI is InChI=1S/C22H38N2OS/c1-5-6-14-21(23-24-15-10-13-20(24)16-25-4)22(18(2)3)26-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,5-6,10,13-17H2,1-4H3/t20-,21+,22-/m0/s1.
What are the key properties of (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 378.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 11153167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).