(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride

C43H47ClN6O7 — CID 158181042

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(O[C@H]1C[C@@H](COc2ccccc2)N(Cc2ccncc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H32N4O4.C13H14N2O3.ClH/c35-29(27-11-6-7-17-34(27)30-32-26-10-4-5-12-28(26)38-30)37-25-18-23(21-36-24-8-2-1-3-9-24)33(20-25)19-22-13-15-31-16-14-22;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13;/h1-5,8-10,12-16,23,25,27H,6-7,11,17-21H2;1-2,5,7,10H,3-4,6,8H2,(H,16,17);1H/t23-,25-,27-;10-;/m00./s1
InChIKeyVYKIVEMWFQINJY-IGJYBVSJSA-N
MW795.34 g/mol
LogP7.54
Rot. Bonds10

About (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride

(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride (PubChem CID 158181042) has the molecular formula C43H47ClN6O7 and a molecular weight of 795.34 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride
PubChem CID158181042
Molecular FormulaC43H47ClN6O7
Molecular Weight795.34 g/mol
Exact Mass794.32
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(O[C@H]1C[C@@H](COc2ccccc2)N(Cc2ccncc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H32N4O4.C13H14N2O3.ClH/c35-29(27-11-6-7-17-34(27)30-32-26-10-4-5-12-28(26)38-30)37-25-18-23(21-36-24-8-2-1-3-9-24)33(20-25)19-22-13-15-31-16-14-22;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13;/h1-5,8-10,12-16,23,25,27H,6-7,11,17-21H2;1-2,5,7,10H,3-4,6,8H2,(H,16,17);1H/t23-,25-,27-;10-;/m00./s1
InChIKeyVYKIVEMWFQINJY-IGJYBVSJSA-N
XLogP7.54
TPSA147.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.34
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 18538363
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 129355095
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 99903587
methyl (2S)-1-[6-(2-methylpropyl)-1,3-benzoxazol-2-yl]piperidine-2-carboxylate;(2S)-1-[6-(2-methylpropyl)-1,3-benzoxazol-2-yl]piperidine-2-carboxylic acid
CID 160904322
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride (CID 158181042) is (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride is Cl.O=C(O)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(O[C@H]1C[C@@H](COc2ccccc2)N(Cc2ccncc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride?
The InChIKey is VYKIVEMWFQINJY-IGJYBVSJSA-N. The full InChI is InChI=1S/C30H32N4O4.C13H14N2O3.ClH/c35-29(27-11-6-7-17-34(27)30-32-26-10-4-5-12-28(26)38-30)37-25-18-23(21-36-24-8-2-1-3-9-24)33(20-25)19-22-13-15-31-16-14-22;16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13;/h1-5,8-10,12-16,23,25,27H,6-7,11,17-21H2;1-2,5,7,10H,3-4,6,8H2,(H,16,17);1H/t23-,25-,27-;10-;/m00./s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride?
(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride has a molecular weight of 795.34 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid;[(3S,5S)-5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158181042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).