(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid

C19H23FN2O4 — CID 71117480

IUPAC(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
SMILESO=C(O)CCCN(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@@H]12
InChIInChI=1S/C19H23FN2O4/c20-11-3-6-14-16(10-11)22(19(25)26)15-8-7-13(15)18(14)21(12-4-5-12)9-1-2-17(23)24/h3,6,10,12-13,15,18H,1-2,4-5,7-9H2,(H,23,24)(H,25,26)/t13-,15-,18?/m1/s1
InChIKeyBVLKGGQDFNKPQY-BUEHYOHHSA-N
MW362.40 g/mol
LogP3.47
Rot. Bonds6

About (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid

(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid (PubChem CID 71117480) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
PubChem CID71117480
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
SMILESO=C(O)CCCN(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@@H]12
InChIInChI=1S/C19H23FN2O4/c20-11-3-6-14-16(10-11)22(19(25)26)15-8-7-13(15)18(14)21(12-4-5-12)9-1-2-17(23)24/h3,6,10,12-13,15,18H,1-2,4-5,7-9H2,(H,23,24)(H,25,26)/t13-,15-,18?/m1/s1
InChIKeyBVLKGGQDFNKPQY-BUEHYOHHSA-N
XLogP3.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The IUPAC name of (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid (CID 71117480) is (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid.
What is the SMILES notation for (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The canonical SMILES for (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid is O=C(O)CCCN(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@@H]12.
What is the InChIKey of (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The InChIKey is BVLKGGQDFNKPQY-BUEHYOHHSA-N. The full InChI is InChI=1S/C19H23FN2O4/c20-11-3-6-14-16(10-11)22(19(25)26)15-8-7-13(15)18(14)21(12-4-5-12)9-1-2-17(23)24/h3,6,10,12-13,15,18H,1-2,4-5,7-9H2,(H,23,24)(H,25,26)/t13-,15-,18?/m1/s1.
What are the key properties of (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid is sourced from PubChem (CID 71117480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).