tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate

C27H28N2O7 — CID 51130836

IUPACtert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1
InChIInChI=1S/C27H28N2O7/c1-27(2,3)36-26(33)29-14-12-20(13-15-29)34-24(31)17-8-10-19(11-9-17)28-23(30)21-16-18-6-4-5-7-22(18)35-25(21)32/h4-11,16,20H,12-15H2,1-3H3,(H,28,30)
InChIKeyTZMYYNWUCHDDHP-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate (PubChem CID 51130836) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
PubChem CID51130836
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Nametert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1
InChIInChI=1S/C27H28N2O7/c1-27(2,3)36-26(33)29-14-12-20(13-15-29)34-24(31)17-8-10-19(11-9-17)28-23(30)21-16-18-6-4-5-7-22(18)35-25(21)32/h4-11,16,20H,12-15H2,1-3H3,(H,28,30)
InChIKeyTZMYYNWUCHDDHP-UHFFFAOYSA-N
XLogP4.60
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.60
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

N-[4-(4-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 90595706
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-[4-(3-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 121141467
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
CID 51116269
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-oxochromene-3-carboxamide
CID 121062400
tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
CID 87046030
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate
CID 51131213
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 164580364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate (CID 51130836) is tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate?
The InChIKey is TZMYYNWUCHDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-27(2,3)36-26(33)29-14-12-20(13-15-29)34-24(31)17-8-10-19(11-9-17)28-23(30)21-16-18-6-4-5-7-22(18)35-25(21)32/h4-11,16,20H,12-15H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 51130836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).