2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid

C21H29NO5 — CID 71500633

IUPAC2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
SMILESCCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@@H](CC(=O)O)C2
InChIInChI=1S/C21H29NO5/c1-2-27-20(26)21-11-6-9-17(21)22(12-10-15-7-4-3-5-8-15)19(25)16(14-21)13-18(23)24/h7,9,16H,2-6,8,10-14H2,1H3,(H,23,24)/t16-,21-/m0/s1
InChIKeyNNBGRCVXVIQLSA-KKSFZXQISA-N
MW375.47 g/mol
LogP3.43
Rot. Bonds7

About 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid

2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid (PubChem CID 71500633) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
PubChem CID71500633
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
SMILESCCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@@H](CC(=O)O)C2
InChIInChI=1S/C21H29NO5/c1-2-27-20(26)21-11-6-9-17(21)22(12-10-15-7-4-3-5-8-15)19(25)16(14-21)13-18(23)24/h7,9,16H,2-6,8,10-14H2,1H3,(H,23,24)/t16-,21-/m0/s1
InChIKeyNNBGRCVXVIQLSA-KKSFZXQISA-N
XLogP3.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid (CID 71500633) is 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid is CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@@H](CC(=O)O)C2.
What is the InChIKey of 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?
The InChIKey is NNBGRCVXVIQLSA-KKSFZXQISA-N. The full InChI is InChI=1S/C21H29NO5/c1-2-27-20(26)21-11-6-9-17(21)22(12-10-15-7-4-3-5-8-15)19(25)16(14-21)13-18(23)24/h7,9,16H,2-6,8,10-14H2,1H3,(H,23,24)/t16-,21-/m0/s1.
What are the key properties of 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?
2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71500633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).