2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C18H25N3O2 — CID 86283103

IUPAC2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CN(c2nc3c(cc2C(=O)O)CCC3)C[C@@H]1C1CC1
InChIInChI=1S/C18H25N3O2/c1-20(2)16-10-21(9-14(16)11-6-7-11)17-13(18(22)23)8-12-4-3-5-15(12)19-17/h8,11,14,16H,3-7,9-10H2,1-2H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyKYYDHFXXOHMFSW-ZBFHGGJFSA-N
MW315.42 g/mol
LogP2.04
Rot. Bonds4

About 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 86283103) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID86283103
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CN(c2nc3c(cc2C(=O)O)CCC3)C[C@@H]1C1CC1
InChIInChI=1S/C18H25N3O2/c1-20(2)16-10-21(9-14(16)11-6-7-11)17-13(18(22)23)8-12-4-3-5-15(12)19-17/h8,11,14,16H,3-7,9-10H2,1-2H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyKYYDHFXXOHMFSW-ZBFHGGJFSA-N
XLogP2.04
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 86283103) is 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is CN(C)[C@H]1CN(c2nc3c(cc2C(=O)O)CCC3)C[C@@H]1C1CC1.
What is the InChIKey of 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is KYYDHFXXOHMFSW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20(2)16-10-21(9-14(16)11-6-7-11)17-13(18(22)23)8-12-4-3-5-15(12)19-17/h8,11,14,16H,3-7,9-10H2,1-2H3,(H,22,23)/t14-,16+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 86283103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).