(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate

C13H22NO4- — CID 123597291

IUPAC(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate
SMILESCCC[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)/p-1/t13-/m0/s1
InChIKeyMUCLNOKQVQRPDA-ZDUSSCGKSA-M
MW256.32 g/mol
LogP1.16
Rot. Bonds3

About (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate (PubChem CID 123597291) has the molecular formula C13H22NO4- and a molecular weight of 256.32 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate
PubChem CID123597291
Molecular FormulaC13H22NO4-
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate
SMILESCCC[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)/p-1/t13-/m0/s1
InChIKeyMUCLNOKQVQRPDA-ZDUSSCGKSA-M
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate?
The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate (CID 123597291) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate?
The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate is CCC[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate?
The InChIKey is MUCLNOKQVQRPDA-ZDUSSCGKSA-M. The full InChI is InChI=1S/C13H23NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)/p-1/t13-/m0/s1.
What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate?
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate has a molecular weight of 256.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 123597291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).