dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate

C18H25NO4 — CID 166986160

IUPACdimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
SMILESCOC(=O)C(C)[C@H](C(=O)OC)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-13(17(20)22-2)16(18(21)23-3)15-9-10-19(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13?,15-,16-/m0/s1
InChIKeyJVVXPCRYTDDZIF-FMYDAXTQSA-N
MW319.40 g/mol
LogP2.11
Rot. Bonds6

About dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate

dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate (PubChem CID 166986160) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
PubChem CID166986160
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namedimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
SMILESCOC(=O)C(C)[C@H](C(=O)OC)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-13(17(20)22-2)16(18(21)23-3)15-9-10-19(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13?,15-,16-/m0/s1
InChIKeyJVVXPCRYTDDZIF-FMYDAXTQSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 83826140
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(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
1-(1-benzylpyrrolidin-3-yl)-2-methylpropan-1-amine
CID 82390240
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
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1-(1-benzylpyrrolidin-3-yl)ethylthiourea
CID 131219663
(1S)-1-(1-benzylpyrrolidin-3-yl)propan-1-amine
CID 10443395
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
methyl 1-[[[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 100662564
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate?
The IUPAC name of dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate (CID 166986160) is dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate?
The canonical SMILES for dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate is COC(=O)C(C)[C@H](C(=O)OC)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate?
The InChIKey is JVVXPCRYTDDZIF-FMYDAXTQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(17(20)22-2)16(18(21)23-3)15-9-10-19(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13?,15-,16-/m0/s1.
What are the key properties of dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate?
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate has a molecular weight of 319.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate is sourced from PubChem (CID 166986160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).