(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine

C16H25NOS — CID 99940469

IUPAC(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1
InChIInChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyWJQNDPXHCOVKHE-AWEZNQCLSA-N
MW279.45 g/mol
LogP4.02
Rot. Bonds4

About (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine

(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine (PubChem CID 99940469) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
PubChem CID99940469
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1
InChIInChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyWJQNDPXHCOVKHE-AWEZNQCLSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420201
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 42245047
1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(2-methylpropyl)thiophen-2-yl]methyl]methanamine
CID 99949765
(2S)-N-[(5-cyclohexylthiophen-2-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine
CID 164632660
N-methyl-N-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
CID 164633772
(3S,4S)-4-fluoro-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 164636285
(3R)-1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 109926920
(3R)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 109926922
(3S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 109928233
1-[1-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022563
1-[1-[[5-(4-Fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022755
rac-(3R,4R)-1-[(5-cyclopentyl-2-thienyl)methyl]-4-fluoropyrrolidin-3-ol
CID 131903105

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine (CID 99940469) is (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine is CO[C@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1.
What is the InChIKey of (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The InChIKey is WJQNDPXHCOVKHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
(3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine has a molecular weight of 279.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 99940469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).