[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate

C25H27ClN2O7 — CID 101170410

IUPAC[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate
SMILESCC(C)(C)N(C(=O)c1ccccc1)N(C(=O)OCOC(=O)C1CCOC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O7/c1-25(2,3)28(22(30)17-7-5-4-6-8-17)27(21(29)18-9-11-20(26)12-10-18)24(32)35-16-34-23(31)19-13-14-33-15-19/h4-12,19H,13-16H2,1-3H3
InChIKeyOJKISSNQTRPCFD-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.31
Rot. Bonds5

About [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate

[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate (PubChem CID 101170410) has the molecular formula C25H27ClN2O7 and a molecular weight of 502.95 g/mol. Its IUPAC name is [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate.

Molecular Properties

Compound Name[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate
PubChem CID101170410
Molecular FormulaC25H27ClN2O7
Molecular Weight502.95 g/mol
Exact Mass502.15
IUPAC Name[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate
SMILESCC(C)(C)N(C(=O)c1ccccc1)N(C(=O)OCOC(=O)C1CCOC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O7/c1-25(2,3)28(22(30)17-7-5-4-6-8-17)27(21(29)18-9-11-20(26)12-10-18)24(32)35-16-34-23(31)19-13-14-33-15-19/h4-12,19H,13-16H2,1-3H3
InChIKeyOJKISSNQTRPCFD-UHFFFAOYSA-N
XLogP4.31
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
CID 70215513
[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate
CID 91610472
2-amino-1-(oxolan-3-yl)-2-phenylpropan-1-one
CID 116563869
N'-tert-butyl-4-chloro-N'-(4-chlorobenzoyl)-N-methylbenzohydrazide
CID 19752746
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (3R)-oxolane-3-carboxylate
CID 95354546
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
N'-benzoyl-N'-tert-butyl-N-ethylbenzohydrazide
CID 19752906
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
CID 173280625
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
4-chloro-N-ethyl-N-piperidin-4-ylbenzamide
CID 54923441

Frequently Asked Questions

What is the IUPAC name of [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate?
The IUPAC name of [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate (CID 101170410) is [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate.
What is the SMILES notation for [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate?
The canonical SMILES for [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate is CC(C)(C)N(C(=O)c1ccccc1)N(C(=O)OCOC(=O)C1CCOC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate?
The InChIKey is OJKISSNQTRPCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O7/c1-25(2,3)28(22(30)17-7-5-4-6-8-17)27(21(29)18-9-11-20(26)12-10-18)24(32)35-16-34-23(31)19-13-14-33-15-19/h4-12,19H,13-16H2,1-3H3.
What are the key properties of [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate?
[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate has a molecular weight of 502.95 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate is sourced from PubChem (CID 101170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).