(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid

C19H24N2O4 — CID 71136133

IUPAC(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid
SMILESC[C@@H](OC(=O)N(C1CC1)C1c2ccccc2NC2CCCC21)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-11(18(22)23)25-19(24)21(12-9-10-12)17-13-5-2-3-7-15(13)20-16-8-4-6-14(16)17/h2-3,5,7,11-12,14,16-17,20H,4,6,8-10H2,1H3,(H,22,23)/t11-,14?,16?,17?/m1/s1
InChIKeyDOGKYSCILOFTEB-YPSUIELDSA-N
MW344.41 g/mol
LogP3.40
Rot. Bonds4

About (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid

(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid (PubChem CID 71136133) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid
PubChem CID71136133
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid
SMILESC[C@@H](OC(=O)N(C1CC1)C1c2ccccc2NC2CCCC21)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-11(18(22)23)25-19(24)21(12-9-10-12)17-13-5-2-3-7-15(13)20-16-8-4-6-14(16)17/h2-3,5,7,11-12,14,16-17,20H,4,6,8-10H2,1H3,(H,22,23)/t11-,14?,16?,17?/m1/s1
InChIKeyDOGKYSCILOFTEB-YPSUIELDSA-N
XLogP3.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid (CID 71136133) is (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid is C[C@@H](OC(=O)N(C1CC1)C1c2ccccc2NC2CCCC21)C(=O)O.
What is the InChIKey of (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid?
The InChIKey is DOGKYSCILOFTEB-YPSUIELDSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11(18(22)23)25-19(24)21(12-9-10-12)17-13-5-2-3-7-15(13)20-16-8-4-6-14(16)17/h2-3,5,7,11-12,14,16-17,20H,4,6,8-10H2,1H3,(H,22,23)/t11-,14?,16?,17?/m1/s1.
What are the key properties of (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid?
(2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid has a molecular weight of 344.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl(cyclopropyl)carbamoyl]oxypropanoic acid is sourced from PubChem (CID 71136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).