3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid

C12H20ClNO4 — CID 66993248

IUPAC3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1CCC(Cl)C1C(=O)O
InChIInChI=1S/C12H20ClNO4/c1-12(2,3)5-7-18-11(17)14-6-4-8(13)9(14)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyQZESQHWIJTYYRJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.33
Rot. Bonds3

About 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid

3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 66993248) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID66993248
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1CCC(Cl)C1C(=O)O
InChIInChI=1S/C12H20ClNO4/c1-12(2,3)5-7-18-11(17)14-6-4-8(13)9(14)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyQZESQHWIJTYYRJ-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
CID 175851276
bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
CID 174207882
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 131424901
(2R)-1-(3,3-dimethylbutoxycarbonyl)-5-methoxypyrrolidine-2-carboxylic acid
CID 172757257
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
6-acetyl-1-(3,3-dimethylbutoxycarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 76850865
(2R,3S)-3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129463329

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 66993248) is 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CCOC(=O)N1CCC(Cl)C1C(=O)O.
What is the InChIKey of 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QZESQHWIJTYYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO4/c1-12(2,3)5-7-18-11(17)14-6-4-8(13)9(14)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66993248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).