methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate

C22H34N2O2 — CID 100662564

IUPACmethyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CN[C@H](C)[C@@H]2CCN(Cc3ccccc3)C2)CCCCC1
InChIInChI=1S/C22H34N2O2/c1-18(23-17-22(21(25)26-2)12-7-4-8-13-22)20-11-14-24(16-20)15-19-9-5-3-6-10-19/h3,5-6,9-10,18,20,23H,4,7-8,11-17H2,1-2H3/t18-,20-/m1/s1
InChIKeyFUZIRSBRHSAHJH-UYAOXDASSA-N
MW358.53 g/mol
LogP3.61
Rot. Bonds7

About methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate

methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 100662564) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID100662564
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Namemethyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CN[C@H](C)[C@@H]2CCN(Cc3ccccc3)C2)CCCCC1
InChIInChI=1S/C22H34N2O2/c1-18(23-17-22(21(25)26-2)12-7-4-8-13-22)20-11-14-24(16-20)15-19-9-5-3-6-10-19/h3,5-6,9-10,18,20,23H,4,7-8,11-17H2,1-2H3/t18-,20-/m1/s1
InChIKeyFUZIRSBRHSAHJH-UYAOXDASSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160
1-(1-benzylpyrrolidin-3-yl)ethylthiourea
CID 131219663
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3-phenylpropan-1-amine
CID 97341089
N-[[(1S)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]sulfamoyl]propan-2-amine
CID 125137183
N-[1-(1-benzylpiperidin-3-yl)ethyl]acetamide
CID 21041194
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
CID 125137166
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 125171754
1-[1-(1-benzylpyrrolidin-3-yl)ethyl]-3-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]urea
CID 166205091
1-(1-benzylpiperidin-4-yl)-N-ethylethanamine
CID 63854656
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate (CID 100662564) is methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1(CN[C@H](C)[C@@H]2CCN(Cc3ccccc3)C2)CCCCC1.
What is the InChIKey of methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FUZIRSBRHSAHJH-UYAOXDASSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-18(23-17-22(21(25)26-2)12-7-4-8-13-22)20-11-14-24(16-20)15-19-9-5-3-6-10-19/h3,5-6,9-10,18,20,23H,4,7-8,11-17H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 358.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 100662564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).