(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid

C16H23NO3S — CID 120952295

IUPAC(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCCCc2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO3S/c1-12-10-17(11-14(12)16(19)20)15(18)8-4-2-3-6-13-7-5-9-21-13/h5,7,9,12,14H,2-4,6,8,10-11H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyNYMPNTRZEGIDLZ-TZMCWYRMSA-N
MW309.43 g/mol
LogP3.03
Rot. Bonds7

About (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952295) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120952295
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCCCCc2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO3S/c1-12-10-17(11-14(12)16(19)20)15(18)8-4-2-3-6-13-7-5-9-21-13/h5,7,9,12,14H,2-4,6,8,10-11H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyNYMPNTRZEGIDLZ-TZMCWYRMSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110868759
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110617956
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119622425
6-thiophen-2-ylhexanamide
CID 137320292

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid (CID 120952295) is (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCCCCc2cccs2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NYMPNTRZEGIDLZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-10-17(11-14(12)16(19)20)15(18)8-4-2-3-6-13-7-5-9-21-13/h5,7,9,12,14H,2-4,6,8,10-11H2,1H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).