tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H34FN3O3 — CID 58866973

IUPACtert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C30H34FN3O3/c1-30(2,3)37-29(36)33(5)25-17-18-34(20-25)27-16-15-24(19-26(27)31)32(4)28(35)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-16,19,25H,17-18,20H2,1-5H3
InChIKeyDRNRVSIQNBYFNM-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58866973) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58866973
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Nametert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C30H34FN3O3/c1-30(2,3)37-29(36)33(5)25-17-18-34(20-25)27-16-15-24(19-26(27)31)32(4)28(35)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-16,19,25H,17-18,20H2,1-5H3
InChIKeyDRNRVSIQNBYFNM-UHFFFAOYSA-N
XLogP6.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58866973) is tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is DRNRVSIQNBYFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-30(2,3)37-29(36)33(5)25-17-18-34(20-25)27-16-15-24(19-26(27)31)32(4)28(35)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-16,19,25H,17-18,20H2,1-5H3.
What are the key properties of tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 503.62 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58866973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).