(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid

C17H23N3O4 — CID 176684728

IUPAC(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
SMILESCOC1CN(C(=O)Nc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)C1
InChIInChI=1S/C17H23N3O4/c1-24-13-9-20(10-13)17(23)19-12-4-2-3-11(7-12)15-8-18-6-5-14(15)16(21)22/h2-4,7,13-15,18H,5-6,8-10H2,1H3,(H,19,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyLTOBLCDYWLBKSC-CABCVRRESA-N
MW333.39 g/mol
LogP1.33
Rot. Bonds4

About (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid

(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 176684728) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
PubChem CID176684728
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
SMILESCOC1CN(C(=O)Nc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)C1
InChIInChI=1S/C17H23N3O4/c1-24-13-9-20(10-13)17(23)19-12-4-2-3-11(7-12)15-8-18-6-5-14(15)16(21)22/h2-4,7,13-15,18H,5-6,8-10H2,1H3,(H,19,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyLTOBLCDYWLBKSC-CABCVRRESA-N
XLogP1.33
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
CID 176684689
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
CID 118691421
(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
CID 176684676
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
CID 58977830
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
(6R)-6-methoxy-N-(3-methoxyphenyl)-1,4-oxazepane-4-carboxamide
CID 75536887
4-methoxy-N-[3-(2-methoxypropanoylamino)phenyl]piperidine-1-carboxamide
CID 48643522
4-methoxy-N-[3-(2-methyltetrazol-5-yl)phenyl]piperidine-1-carboxamide
CID 118764405
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid (CID 176684728) is (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid is COC1CN(C(=O)Nc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)C1.
What is the InChIKey of (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is LTOBLCDYWLBKSC-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O4/c1-24-13-9-20(10-13)17(23)19-12-4-2-3-11(7-12)15-8-18-6-5-14(15)16(21)22/h2-4,7,13-15,18H,5-6,8-10H2,1H3,(H,19,23)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid?
(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 176684728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).