tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate

C25H32N2O5 — CID 142383301

IUPACtert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](COc2coc(CN3Cc4ccccc4C3)cc2=O)C1
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)26-20-9-8-17(10-20)15-31-23-16-30-21(11-22(23)28)14-27-12-18-6-4-5-7-19(18)13-27/h4-7,11,16-17,20H,8-10,12-15H2,1-3H3,(H,26,29)/t17-,20+/m1/s1
InChIKeyIVVBLXJHZFORJC-XLIONFOSSA-N
MW440.54 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate (PubChem CID 142383301) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
PubChem CID142383301
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nametert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](COc2coc(CN3Cc4ccccc4C3)cc2=O)C1
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)26-20-9-8-17(10-20)15-31-23-16-30-21(11-22(23)28)14-27-12-18-6-4-5-7-19(18)13-27/h4-7,11,16-17,20H,8-10,12-15H2,1-3H3,(H,26,29)/t17-,20+/m1/s1
InChIKeyIVVBLXJHZFORJC-XLIONFOSSA-N
XLogP4.23
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate (CID 142383301) is tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](COc2coc(CN3Cc4ccccc4C3)cc2=O)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate?
The InChIKey is IVVBLXJHZFORJC-XLIONFOSSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)26-20-9-8-17(10-20)15-31-23-16-30-21(11-22(23)28)14-27-12-18-6-4-5-7-19(18)13-27/h4-7,11,16-17,20H,8-10,12-15H2,1-3H3,(H,26,29)/t17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate is sourced from PubChem (CID 142383301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).