methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate

C22H34N2O5 — CID 157040623

IUPACmethyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C22H34N2O5/c1-17(8-7-11-21(25)28-3)14-24-13-12-19(20(15-24)27-2)23-22(26)29-16-18-9-5-4-6-10-18/h4-6,9-10,17,19-20H,7-8,11-16H2,1-3H3,(H,23,26)/t17?,19-,20+/m1/s1
InChIKeyGCJDAOVAYBLLMG-GQXIWKRZSA-N
MW406.52 g/mol
LogP2.98
Rot. Bonds10

About methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate

methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate (PubChem CID 157040623) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
PubChem CID157040623
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Namemethyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C22H34N2O5/c1-17(8-7-11-21(25)28-3)14-24-13-12-19(20(15-24)27-2)23-22(26)29-16-18-9-5-4-6-10-18/h4-6,9-10,17,19-20H,7-8,11-16H2,1-3H3,(H,23,26)/t17?,19-,20+/m1/s1
InChIKeyGCJDAOVAYBLLMG-GQXIWKRZSA-N
XLogP2.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate with MolForge

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Related Compounds

benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
CID 151817990
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 86648699
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
CID 86648714
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
CID 89245744

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate?
The IUPAC name of methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate (CID 157040623) is methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate.
What is the SMILES notation for methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate?
The canonical SMILES for methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate is COC(=O)CCCC(C)CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC)C1.
What is the InChIKey of methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate?
The InChIKey is GCJDAOVAYBLLMG-GQXIWKRZSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-17(8-7-11-21(25)28-3)14-24-13-12-19(20(15-24)27-2)23-22(26)29-16-18-9-5-4-6-10-18/h4-6,9-10,17,19-20H,7-8,11-16H2,1-3H3,(H,23,26)/t17?,19-,20+/m1/s1.
What are the key properties of methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate?
methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate has a molecular weight of 406.52 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate is sourced from PubChem (CID 157040623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).