methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate

C22H27N3O5 — CID 86648714

IUPACmethyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CC[C@H](NC(=O)OCc3ccccc3)[C@H](OC)C2)cc(C)n1
InChIInChI=1S/C22H27N3O5/c1-15-11-17(12-19(23-15)21(26)29-3)25-10-9-18(20(13-25)28-2)24-22(27)30-14-16-7-5-4-6-8-16/h4-8,11-12,18,20H,9-10,13-14H2,1-3H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyWLMHTHRGRWJRLZ-AZUAARDMSA-N
MW413.47 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate

methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 86648714) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID86648714
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CC[C@H](NC(=O)OCc3ccccc3)[C@H](OC)C2)cc(C)n1
InChIInChI=1S/C22H27N3O5/c1-15-11-17(12-19(23-15)21(26)29-3)25-10-9-18(20(13-25)28-2)24-22(27)30-14-16-7-5-4-6-8-16/h4-8,11-12,18,20H,9-10,13-14H2,1-3H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyWLMHTHRGRWJRLZ-AZUAARDMSA-N
XLogP2.70
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 86648699
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
CID 151817990
methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
CID 157040623
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775251
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate (CID 86648714) is methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate is COC(=O)c1cc(N2CC[C@H](NC(=O)OCc3ccccc3)[C@H](OC)C2)cc(C)n1.
What is the InChIKey of methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is WLMHTHRGRWJRLZ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15-11-17(12-19(23-15)21(26)29-3)25-10-9-18(20(13-25)28-2)24-22(27)30-14-16-7-5-4-6-8-16/h4-8,11-12,18,20H,9-10,13-14H2,1-3H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 86648714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).