(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C15H16ClNO3S — CID 134709169

IUPAC(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2sc3ccccc3c2Cl)CC[C@H]1O
InChIInChI=1S/C15H16ClNO3S/c16-14-9-3-1-2-4-12(9)21-13(14)8-17-6-5-11(18)10(7-17)15(19)20/h1-4,10-11,18H,5-8H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyNUFZZFWPKQFTTJ-WDEREUQCSA-N
MW325.82 g/mol
LogP2.82
Rot. Bonds3

About (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 134709169) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID134709169
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2sc3ccccc3c2Cl)CC[C@H]1O
InChIInChI=1S/C15H16ClNO3S/c16-14-9-3-1-2-4-12(9)21-13(14)8-17-6-5-11(18)10(7-17)15(19)20/h1-4,10-11,18H,5-8H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyNUFZZFWPKQFTTJ-WDEREUQCSA-N
XLogP2.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 34713853
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61205338
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036
6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682137
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34922594

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 134709169) is (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2sc3ccccc3c2Cl)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is NUFZZFWPKQFTTJ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-14-9-3-1-2-4-12(9)21-13(14)8-17-6-5-11(18)10(7-17)15(19)20/h1-4,10-11,18H,5-8H2,(H,19,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 325.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 134709169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).