(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid

C12H21NO4 — CID 120953277

IUPAC(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-8(2)17-5-4-11(14)13-6-9(3)10(7-13)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyPUJPRZWXCWLTDW-NXEZZACHSA-N
MW243.30 g/mol
LogP0.98
Rot. Bonds5

About (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953277) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120953277
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-8(2)17-5-4-11(14)13-6-9(3)10(7-13)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyPUJPRZWXCWLTDW-NXEZZACHSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
1-(5-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82688261
4-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106004542
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112452
methyl 4-methyl-1-(2-propan-2-yloxyacetyl)pyrrolidine-3-carboxylate
CID 112697970
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylic acid
CID 112602165
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid (CID 120953277) is (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid is CC(C)OCCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PUJPRZWXCWLTDW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)17-5-4-11(14)13-6-9(3)10(7-13)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).