(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C19H24N2O3S2 — CID 10788688

IUPAC(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIInChI=1S/C19H24N2O3S2/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyFHGVSSBQZUDBJJ-OAHLLOKOSA-N
MW392.55 g/mol
LogP3.99
Rot. Bonds7

About (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 10788688) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID10788688
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIInChI=1S/C19H24N2O3S2/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyFHGVSSBQZUDBJJ-OAHLLOKOSA-N
XLogP3.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 10838603
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 10788688) is (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is Cc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.
What is the InChIKey of (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is FHGVSSBQZUDBJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 392.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).