tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane

C28H41NO6 — CID 142371141

IUPACtert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(CC1CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C25H35NO6.C3H6/c1-16(23(28)30-5)12-18-6-7-20-21(27)15-19(31-22(20)14-18)13-17-8-10-26(11-9-17)24(29)32-25(2,3)4;1-2-3-1/h6-7,14,16-17,19H,8-13,15H2,1-5H3;1-3H2
InChIKeyDVTANCWVEBCFRH-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane

tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane (PubChem CID 142371141) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane.

Molecular Properties

Compound Nametert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane
PubChem CID142371141
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Nametert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(CC1CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C25H35NO6.C3H6/c1-16(23(28)30-5)12-18-6-7-20-21(27)15-19(31-22(20)14-18)13-17-8-10-26(11-9-17)24(29)32-25(2,3)4;1-2-3-1/h6-7,14,16-17,19H,8-13,15H2,1-5H3;1-3H2
InChIKeyDVTANCWVEBCFRH-UHFFFAOYSA-N
XLogP5.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane?
The IUPAC name of tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane (CID 142371141) is tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane.
What is the SMILES notation for tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane?
The canonical SMILES for tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane is C1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(CC1CCN(C(=O)OC(C)(C)C)CC1)CC2=O.
What is the InChIKey of tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane?
The InChIKey is DVTANCWVEBCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6.C3H6/c1-16(23(28)30-5)12-18-6-7-20-21(27)15-19(31-22(20)14-18)13-17-8-10-26(11-9-17)24(29)32-25(2,3)4;1-2-3-1/h6-7,14,16-17,19H,8-13,15H2,1-5H3;1-3H2.
What are the key properties of tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane?
tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane has a molecular weight of 487.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane is sourced from PubChem (CID 142371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).