(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid

C19H26N2O5S — CID 119173608

IUPAC(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C19H26N2O5S/c22-18(20-11-3-4-16(14-20)19(23)24)10-7-15-5-8-17(9-6-15)27(25,26)21-12-1-2-13-21/h5-6,8-9,16H,1-4,7,10-14H2,(H,23,24)/t16-/m0/s1
InChIKeySHQZGFTWHRXHSM-INIZCTEOSA-N
MW394.49 g/mol
LogP1.73
Rot. Bonds6

About (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 119173608) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID119173608
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C19H26N2O5S/c22-18(20-11-3-4-16(14-20)19(23)24)10-7-15-5-8-17(9-6-15)27(25,26)21-12-1-2-13-21/h5-6,8-9,16H,1-4,7,10-14H2,(H,23,24)/t16-/m0/s1
InChIKeySHQZGFTWHRXHSM-INIZCTEOSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 119173608) is (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is SHQZGFTWHRXHSM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-18(20-11-3-4-16(14-20)19(23)24)10-7-15-5-8-17(9-6-15)27(25,26)21-12-1-2-13-21/h5-6,8-9,16H,1-4,7,10-14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).