methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C22H28N2O4 — CID 70047932

IUPACmethyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc21
InChIInChI=1S/C22H28N2O4/c1-28-22(27)19-9-5-13-24(19)21(26)18-8-4-12-23(18)20(25)14-16-11-10-15-6-2-3-7-17(15)16/h2-3,6-7,16,18-19H,4-5,8-14H2,1H3/t16?,18-,19-/m0/s1
InChIKeyWXOMIJJYSXSBSK-MSYFUGIWSA-N
MW384.48 g/mol
LogP2.26
Rot. Bonds4

About methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 70047932) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID70047932
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc21
InChIInChI=1S/C22H28N2O4/c1-28-22(27)19-9-5-13-24(19)21(26)18-8-4-12-23(18)20(25)14-16-11-10-15-6-2-3-7-17(15)16/h2-3,6-7,16,18-19H,4-5,8-14H2,1H3/t16?,18-,19-/m0/s1
InChIKeyWXOMIJJYSXSBSK-MSYFUGIWSA-N
XLogP2.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
methyl (2S)-1-[2-(1H-inden-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 57184881
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706
methyl 1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidine-2-carboxylate
CID 63184336
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
CID 70384270
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CID 67873772
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 70047932) is methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc21.
What is the InChIKey of methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is WXOMIJJYSXSBSK-MSYFUGIWSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-22(27)19-9-5-13-24(19)21(26)18-8-4-12-23(18)20(25)14-16-11-10-15-6-2-3-7-17(15)16/h2-3,6-7,16,18-19H,4-5,8-14H2,1H3/t16?,18-,19-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70047932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).