2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C22H27N3O3 — CID 175930848

IUPAC2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C3CCCC3)C2)n1
InChIInChI=1S/C22H27N3O3/c1-15-12-19(21(26)27)24-22(23-15)25-11-10-16(13-25)14-28-20-9-5-4-8-18(20)17-6-2-3-7-17/h4-5,8-9,12,16-17H,2-3,6-7,10-11,13-14H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyBGIZUZZQQMVUBD-MRXNPFEDSA-N
MW381.48 g/mol
LogP4.05
Rot. Bonds6

About 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 175930848) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID175930848
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C3CCCC3)C2)n1
InChIInChI=1S/C22H27N3O3/c1-15-12-19(21(26)27)24-22(23-15)25-11-10-16(13-25)14-28-20-9-5-4-8-18(20)17-6-2-3-7-17/h4-5,8-9,12,16-17H,2-3,6-7,10-11,13-14H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyBGIZUZZQQMVUBD-MRXNPFEDSA-N
XLogP4.05
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid with MolForge

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Related Compounds

2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162662460
2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 170364036
methyl 6-methyl-2-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
CID 170364090
ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 130297143
2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107554334
2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]methanol
CID 62373112
1-[4-(2-ethoxyphenyl)-6-methylpyrimidin-2-yl]pyrrolidin-3-amine
CID 82191850
2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 72890146
2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 107543051
4,6-dimethyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 131938332

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 175930848) is 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C3CCCC3)C2)n1.
What is the InChIKey of 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is BGIZUZZQQMVUBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-12-19(21(26)27)24-22(23-15)25-11-10-16(13-25)14-28-20-9-5-4-8-18(20)17-6-2-3-7-17/h4-5,8-9,12,16-17H,2-3,6-7,10-11,13-14H2,1H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 175930848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).