(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H21Br2NO5 — CID 56831326

IUPAC(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc3cc(Br)ccc3c2Br)C[C@H]1C(=O)O
InChIInChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1
InChIKeyGIDXRFNAKIDFEL-ZFWWWQNUSA-N
MW515.20 g/mol
LogP5.21
Rot. Bonds3

About (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 56831326) has the molecular formula C20H21Br2NO5 and a molecular weight of 515.20 g/mol. Its IUPAC name is (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID56831326
Molecular FormulaC20H21Br2NO5
Molecular Weight515.20 g/mol
Exact Mass512.98
IUPAC Name(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc3cc(Br)ccc3c2Br)C[C@H]1C(=O)O
InChIInChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1
InChIKeyGIDXRFNAKIDFEL-ZFWWWQNUSA-N
XLogP5.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.20
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 56831326) is (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc3cc(Br)ccc3c2Br)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GIDXRFNAKIDFEL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 515.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56831326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).