2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid

C39H47N5O8 — CID 175287262

IUPAC2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid
SMILESCn1c(=O)oc2cc(C3(C(C)(C)C)CCCN3C(=O)NCCCCc3ccccc3)ccc21.O=C(O)NCCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C27H35N3O3.C12H12N2O5/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29(22)4)16-10-18-30(27)24(31)28-17-9-8-13-20-11-6-5-7-12-20;15-9(2-1-5-13-11(16)17)7-3-4-8-10(6-7)19-12(18)14-8/h5-7,11-12,14-15,19H,8-10,13,16-18H2,1-4H3,(H,28,31);3-4,6,13H,1-2,5H2,(H,14,18)(H,16,17)
InChIKeyKCBQWECIBSVNTJ-UHFFFAOYSA-N
MW713.83 g/mol
LogP6.55
Rot. Bonds11

About 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid

2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid (PubChem CID 175287262) has the molecular formula C39H47N5O8 and a molecular weight of 713.83 g/mol. Its IUPAC name is 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid
PubChem CID175287262
Molecular FormulaC39H47N5O8
Molecular Weight713.83 g/mol
Exact Mass713.34
IUPAC Name2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid
SMILESCn1c(=O)oc2cc(C3(C(C)(C)C)CCCN3C(=O)NCCCCc3ccccc3)ccc21.O=C(O)NCCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C27H35N3O3.C12H12N2O5/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29(22)4)16-10-18-30(27)24(31)28-17-9-8-13-20-11-6-5-7-12-20;15-9(2-1-5-13-11(16)17)7-3-4-8-10(6-7)19-12(18)14-8/h5-7,11-12,14-15,19H,8-10,13,16-18H2,1-4H3,(H,28,31);3-4,6,13H,1-2,5H2,(H,14,18)(H,16,17)
InChIKeyKCBQWECIBSVNTJ-UHFFFAOYSA-N
XLogP6.55
TPSA179.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid?
The IUPAC name of 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid (CID 175287262) is 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid.
What is the SMILES notation for 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid?
The canonical SMILES for 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid is Cn1c(=O)oc2cc(C3(C(C)(C)C)CCCN3C(=O)NCCCCc3ccccc3)ccc21.O=C(O)NCCCC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid?
The InChIKey is KCBQWECIBSVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3.C12H12N2O5/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29(22)4)16-10-18-30(27)24(31)28-17-9-8-13-20-11-6-5-7-12-20;15-9(2-1-5-13-11(16)17)7-3-4-8-10(6-7)19-12(18)14-8/h5-7,11-12,14-15,19H,8-10,13,16-18H2,1-4H3,(H,28,31);3-4,6,13H,1-2,5H2,(H,14,18)(H,16,17).
What are the key properties of 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid?
2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid has a molecular weight of 713.83 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid is sourced from PubChem (CID 175287262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).