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

C35H46N4O6 — CID 160904322

IUPACmethyl (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
SMILESCC(C)Cc1ccc2nc(N3CCCC[C@H]3C(=O)O)oc2c1.COC(=O)[C@@H]1CCCCN1c1nc2ccc(CC(C)C)cc2o1
InChIInChI=1S/C18H24N2O3.C17H22N2O3/c1-12(2)10-13-7-8-14-16(11-13)23-18(19-14)20-9-5-4-6-15(20)17(21)22-3;1-11(2)9-12-6-7-13-15(10-12)22-17(18-13)19-8-4-3-5-14(19)16(20)21/h7-8,11-12,15H,4-6,9-10H2,1-3H3;6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21)/t15-;14-/m00/s1
InChIKeySPXRPEPNHCVBMO-WMISSQJSSA-N
MW618.78 g/mol
LogP7.03
Rot. Bonds8

About 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

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 (PubChem CID 160904322) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID160904322
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Namemethyl (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
SMILESCC(C)Cc1ccc2nc(N3CCCC[C@H]3C(=O)O)oc2c1.COC(=O)[C@@H]1CCCCN1c1nc2ccc(CC(C)C)cc2o1
InChIInChI=1S/C18H24N2O3.C17H22N2O3/c1-12(2)10-13-7-8-14-16(11-13)23-18(19-14)20-9-5-4-6-15(20)17(21)22-3;1-11(2)9-12-6-7-13-15(10-12)22-17(18-13)19-8-4-3-5-14(19)16(20)21/h7-8,11-12,15H,4-6,9-10H2,1-3H3;6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21)/t15-;14-/m00/s1
InChIKeySPXRPEPNHCVBMO-WMISSQJSSA-N
XLogP7.03
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid
CID 160680563
methyl 1-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)piperidine-2-carboxylate
CID 115973724
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 99903587
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylate
CID 115538367
methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 99857386
methyl (2R)-1-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 25296398
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-2-carboxylate
CID 112531529
methyl 1-pyrimidin-4-ylpiperidine-2-carboxylate
CID 115538188
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
methyl 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 50963151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1ccc2nc(N3CCCC[C@H]3C(=O)O)oc2c1.COC(=O)[C@@H]1CCCCN1c1nc2ccc(CC(C)C)cc2o1.
What is the InChIKey of 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?
The InChIKey is SPXRPEPNHCVBMO-WMISSQJSSA-N. The full InChI is InChI=1S/C18H24N2O3.C17H22N2O3/c1-12(2)10-13-7-8-14-16(11-13)23-18(19-14)20-9-5-4-6-15(20)17(21)22-3;1-11(2)9-12-6-7-13-15(10-12)22-17(18-13)19-8-4-3-5-14(19)16(20)21/h7-8,11-12,15H,4-6,9-10H2,1-3H3;6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21)/t15-;14-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 618.78 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160904322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).