2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid

C17H22N2O3 — CID 154854815

IUPAC2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1C(=O)[C@@H]1C[C@H]1c1ccncc1
InChIInChI=1S/C17H22N2O3/c1-17(2)12(9-15(20)21)5-8-19(17)16(22)14-10-13(14)11-3-6-18-7-4-11/h3-4,6-7,12-14H,5,8-10H2,1-2H3,(H,20,21)/t12?,13-,14+/m0/s1
InChIKeyDEGHDKVIWNSDMK-KFTPUPIBSA-N
MW302.37 g/mol
LogP2.29
Rot. Bonds4

About 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid

2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid (PubChem CID 154854815) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid
PubChem CID154854815
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1C(=O)[C@@H]1C[C@H]1c1ccncc1
InChIInChI=1S/C17H22N2O3/c1-17(2)12(9-15(20)21)5-8-19(17)16(22)14-10-13(14)11-3-6-18-7-4-11/h3-4,6-7,12-14H,5,8-10H2,1-2H3,(H,20,21)/t12?,13-,14+/m0/s1
InChIKeyDEGHDKVIWNSDMK-KFTPUPIBSA-N
XLogP2.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid (CID 154854815) is 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid is CC1(C)C(CC(=O)O)CCN1C(=O)[C@@H]1C[C@H]1c1ccncc1.
What is the InChIKey of 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is DEGHDKVIWNSDMK-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2)12(9-15(20)21)5-8-19(17)16(22)14-10-13(14)11-3-6-18-7-4-11/h3-4,6-7,12-14H,5,8-10H2,1-2H3,(H,20,21)/t12?,13-,14+/m0/s1.
What are the key properties of 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid?
2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 302.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-1-[(1R,2R)-2-pyridin-4-ylcyclopropanecarbonyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 154854815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).