1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid

C16H21NO3 — CID 118058446

IUPAC1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCc2ccc(N3CCC(C(=O)O)C3)cc2O1
InChIInChI=1S/C16H21NO3/c1-16(2)7-5-11-3-4-13(9-14(11)20-16)17-8-6-12(10-17)15(18)19/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyAQDKDAGSCGGARC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.70
Rot. Bonds2

About 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid

1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 118058446) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID118058446
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCc2ccc(N3CCC(C(=O)O)C3)cc2O1
InChIInChI=1S/C16H21NO3/c1-16(2)7-5-11-3-4-13(9-14(11)20-16)17-8-6-12(10-17)15(18)19/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyAQDKDAGSCGGARC-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid (CID 118058446) is 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid is CC1(C)CCc2ccc(N3CCC(C(=O)O)C3)cc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is AQDKDAGSCGGARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)7-5-11-3-4-13(9-14(11)20-16)17-8-6-12(10-17)15(18)19/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid?
1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118058446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).