(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid

C12H20N2O5S — CID 120978126

IUPAC(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-13(20(2,18)19)7-11(15)14-5-9(8-3-4-8)10(6-14)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyNKDHKWRKGZSAPX-ZJUUUORDSA-N
MW304.37 g/mol
LogP-0.55
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978126) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978126
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-13(20(2,18)19)7-11(15)14-5-9(8-3-4-8)10(6-14)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyNKDHKWRKGZSAPX-ZJUUUORDSA-N
XLogP-0.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[5-(dimethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 120980092
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
N-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 136534158
(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978871
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3R,4R)-4-cyclohexyl-1-[ethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 138052053
(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
CID 72837574
N-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]methanesulfonamide;hydrochloride
CID 119491039

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid (CID 120978126) is (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid is CN(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)S(C)(=O)=O.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NKDHKWRKGZSAPX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-13(20(2,18)19)7-11(15)14-5-9(8-3-4-8)10(6-14)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).