benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid

C21H30N2O6 — CID 68892249

IUPACbenzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid
SMILESCCCOC(=O)C1C(N(Cc2ccccc2)C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-5-13-28-18(24)17-16(11-12-22(17)20(27)29-21(2,3)4)23(19(25)26)14-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,25,26)
InChIKeyPMPCPMPOCICFFZ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.50
Rot. Bonds6

About benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid

benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid (PubChem CID 68892249) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid
PubChem CID68892249
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namebenzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid
SMILESCCCOC(=O)C1C(N(Cc2ccccc2)C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-5-13-28-18(24)17-16(11-12-22(17)20(27)29-21(2,3)4)23(19(25)26)14-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,25,26)
InChIKeyPMPCPMPOCICFFZ-UHFFFAOYSA-N
XLogP3.50
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid (CID 68892249) is benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid is CCCOC(=O)C1C(N(Cc2ccccc2)C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is PMPCPMPOCICFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-5-13-28-18(24)17-16(11-12-22(17)20(27)29-21(2,3)4)23(19(25)26)14-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,25,26).
What are the key properties of benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid?
benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 406.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propoxycarbonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68892249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).