(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid

C21H19BrN2O5 — CID 11351608

IUPAC(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIInChI=1S/C21H19BrN2O5/c22-14-4-6-16-12(10-14)2-1-11-9-13(3-5-15(11)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h3-6,9-10,17-18,23H,1-2,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyHRIUAKLNJFGFHN-ZWKOTPCHSA-N
MW459.30 g/mol
LogP2.17
Rot. Bonds3

About (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid

(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid (PubChem CID 11351608) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
PubChem CID11351608
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIInChI=1S/C21H19BrN2O5/c22-14-4-6-16-12(10-14)2-1-11-9-13(3-5-15(11)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h3-6,9-10,17-18,23H,1-2,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyHRIUAKLNJFGFHN-ZWKOTPCHSA-N
XLogP2.17
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid (CID 11351608) is (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid is O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The InChIKey is HRIUAKLNJFGFHN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c22-14-4-6-16-12(10-14)2-1-11-9-13(3-5-15(11)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h3-6,9-10,17-18,23H,1-2,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid has a molecular weight of 459.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid is sourced from PubChem (CID 11351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).