(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H27NO5 — CID 129412044

IUPAC(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1ccc2ccccc2c1[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-12-11-17(19(23)20(24)25)18-15(13-27-4)10-9-14-7-5-6-8-16(14)18/h5-10,17,19H,11-13H2,1-4H3,(H,24,25)/t17-,19-/m1/s1
InChIKeyMOLXBYOKGPLRTQ-IEBWSBKVSA-N
MW385.46 g/mol
LogP4.16
Rot. Bonds4

About (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 129412044) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID129412044
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1ccc2ccccc2c1[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-12-11-17(19(23)20(24)25)18-15(13-27-4)10-9-14-7-5-6-8-16(14)18/h5-10,17,19H,11-13H2,1-4H3,(H,24,25)/t17-,19-/m1/s1
InChIKeyMOLXBYOKGPLRTQ-IEBWSBKVSA-N
XLogP4.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 54775405

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 129412044) is (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COCc1ccc2ccccc2c1[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MOLXBYOKGPLRTQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-12-11-17(19(23)20(24)25)18-15(13-27-4)10-9-14-7-5-6-8-16(14)18/h5-10,17,19H,11-13H2,1-4H3,(H,24,25)/t17-,19-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129412044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).