tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate

C26H34FN3O4 — CID 58866916

IUPACtert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c2)cc1
InChIInChI=1S/C26H34FN3O4/c1-5-6-15-33-21-10-7-18(8-11-21)24(31)28-19-9-12-23(22(27)16-19)30-14-13-20(17-30)29-25(32)34-26(2,3)4/h7-12,16,20H,5-6,13-15,17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyUMPNNDUQFDSABU-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.36
Rot. Bonds8

About tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 58866916) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
PubChem CID58866916
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c2)cc1
InChIInChI=1S/C26H34FN3O4/c1-5-6-15-33-21-10-7-18(8-11-21)24(31)28-19-9-12-23(22(27)16-19)30-14-13-20(17-30)29-25(32)34-26(2,3)4/h7-12,16,20H,5-6,13-15,17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyUMPNNDUQFDSABU-UHFFFAOYSA-N
XLogP5.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-butoxybenzoyl)amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 4313980
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
CID 142931385
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867219
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
4-butan-2-yloxy-N-(3-fluoro-4-piperidin-1-ylphenyl)benzamide
CID 17091477
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168522528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate (CID 58866916) is tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UMPNNDUQFDSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-5-6-15-33-21-10-7-18(8-11-21)24(31)28-19-9-12-23(22(27)16-19)30-14-13-20(17-30)29-25(32)34-26(2,3)4/h7-12,16,20H,5-6,13-15,17H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 471.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58866916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).