tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate

C29H32N2O7 — CID 90208021

IUPACtert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4cc5c(cc34)OCO5)CC2)c1
InChIInChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)30-16-18-5-4-6-20(11-18)19-7-9-31(10-8-19)26(32)12-21-13-27(33)37-23-15-25-24(14-22(21)23)35-17-36-25/h4-6,11,13-15,19H,7-10,12,16-17H2,1-3H3,(H,30,34)
InChIKeyWJWPBWFRGOZEBM-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 90208021) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID90208021
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Nametert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4cc5c(cc34)OCO5)CC2)c1
InChIInChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)30-16-18-5-4-6-20(11-18)19-7-9-31(10-8-19)26(32)12-21-13-27(33)37-23-15-25-24(14-22(21)23)35-17-36-25/h4-6,11,13-15,19H,7-10,12,16-17H2,1-3H3,(H,30,34)
InChIKeyWJWPBWFRGOZEBM-UHFFFAOYSA-N
XLogP4.50
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate
CID 159350803
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725228
tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 89426628
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725202
benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
CID 158131199
tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 67116187
methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
CID 90274499
tert-butyl N-[(3-morpholin-2-ylphenyl)methyl]carbamate
CID 117472224
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 90208021) is tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4cc5c(cc34)OCO5)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is WJWPBWFRGOZEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)30-16-18-5-4-6-20(11-18)19-7-9-31(10-8-19)26(32)12-21-13-27(33)37-23-15-25-24(14-22(21)23)35-17-36-25/h4-6,11,13-15,19H,7-10,12,16-17H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 520.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90208021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).