tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

C20H29NO4 — CID 91200742

IUPACtert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc(C2[C@H](C)[C@H](C)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO4/c1-13-10-11-21(19(23)25-20(3,4)5)17(14(13)2)15-8-7-9-16(12-15)18(22)24-6/h7-9,12-14,17H,10-11H2,1-6H3/t13-,14-,17?/m1/s1
InChIKeyKGNJMFUQQNGKPT-LJNCCCJHSA-N
MW347.46 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (PubChem CID 91200742) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
PubChem CID91200742
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc(C2[C@H](C)[C@H](C)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO4/c1-13-10-11-21(19(23)25-20(3,4)5)17(14(13)2)15-8-7-9-16(12-15)18(22)24-6/h7-9,12-14,17H,10-11H2,1-6H3/t13-,14-,17?/m1/s1
InChIKeyKGNJMFUQQNGKPT-LJNCCCJHSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (6S)-3-[4-(3-methoxycarbonylphenyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134179010

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (CID 91200742) is tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is COC(=O)c1cccc(C2[C@H](C)[C@H](C)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The InChIKey is KGNJMFUQQNGKPT-LJNCCCJHSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-10-11-21(19(23)25-20(3,4)5)17(14(13)2)15-8-7-9-16(12-15)18(22)24-6/h7-9,12-14,17H,10-11H2,1-6H3/t13-,14-,17?/m1/s1.
What are the key properties of tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 91200742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).