tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate

C26H29NO5 — CID 155172205

IUPACtert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29NO5/c1-16(28)23-22(19-11-5-6-12-20(19)24(29)31-23)18-10-7-9-17(15-18)21-13-8-14-27(21)25(30)32-26(2,3)4/h5-7,9-12,15-16,21,28H,8,13-14H2,1-4H3
InChIKeyBQROZGLHHPHOSN-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.59
Rot. Bonds3

About tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 155172205) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID155172205
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29NO5/c1-16(28)23-22(19-11-5-6-12-20(19)24(29)31-23)18-10-7-9-17(15-18)21-13-8-14-27(21)25(30)32-26(2,3)4/h5-7,9-12,15-16,21,28H,8,13-14H2,1-4H3
InChIKeyBQROZGLHHPHOSN-UHFFFAOYSA-N
XLogP5.59
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate (CID 155172205) is tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate is CC(O)c1oc(=O)c2ccccc2c1-c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is BQROZGLHHPHOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16(28)23-22(19-11-5-6-12-20(19)24(29)31-23)18-10-7-9-17(15-18)21-13-8-14-27(21)25(30)32-26(2,3)4/h5-7,9-12,15-16,21,28H,8,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155172205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).