methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate

C20H30N2O3 — CID 118550962

IUPACmethyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1C[C@@H](c2ccc(C)cc2N2CCC(C(=O)OC)CC2)CN1
InChIInChI=1S/C20H30N2O3/c1-14-4-5-18(16-11-17(13-24-2)21-12-16)19(10-14)22-8-6-15(7-9-22)20(23)25-3/h4-5,10,15-17,21H,6-9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyHIDJGJNOBPKDIG-SJORKVTESA-N
MW346.47 g/mol
LogP2.48
Rot. Bonds5

About methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate (PubChem CID 118550962) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate
PubChem CID118550962
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namemethyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1C[C@@H](c2ccc(C)cc2N2CCC(C(=O)OC)CC2)CN1
InChIInChI=1S/C20H30N2O3/c1-14-4-5-18(16-11-17(13-24-2)21-12-16)19(10-14)22-8-6-15(7-9-22)20(23)25-3/h4-5,10,15-17,21H,6-9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyHIDJGJNOBPKDIG-SJORKVTESA-N
XLogP2.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195726
methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130195916
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
methyl 1-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143163523
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130187206
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
benzyl (3S,5S)-5-(methoxymethyl)pyrrolidine-3-carboxylate
CID 71148549
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate (CID 118550962) is methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate is COC[C@@H]1C[C@@H](c2ccc(C)cc2N2CCC(C(=O)OC)CC2)CN1.
What is the InChIKey of methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate?
The InChIKey is HIDJGJNOBPKDIG-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-4-5-18(16-11-17(13-24-2)21-12-16)19(10-14)22-8-6-15(7-9-22)20(23)25-3/h4-5,10,15-17,21H,6-9,11-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118550962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).