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

C27H36FN3O4 — CID 58867219

IUPACtert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)cc2F)cc1
InChIInChI=1S/C27H36FN3O4/c1-6-7-16-34-22-11-8-19(9-12-22)25(32)29-24-13-10-20(17-23(24)28)31-15-14-21(18-31)30(5)26(33)35-27(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,29,32)
InChIKeyLTOMKAVVBYTVTR-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.70
Rot. Bonds8

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

tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58867219) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58867219
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)cc2F)cc1
InChIInChI=1S/C27H36FN3O4/c1-6-7-16-34-22-11-8-19(9-12-22)25(32)29-24-13-10-20(17-23(24)28)31-15-14-21(18-31)30(5)26(33)35-27(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,29,32)
InChIKeyLTOMKAVVBYTVTR-UHFFFAOYSA-N
XLogP5.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58867219) is tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)cc2F)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is LTOMKAVVBYTVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-6-7-16-34-22-11-8-19(9-12-22)25(32)29-24-13-10-20(17-23(24)28)31-15-14-21(18-31)30(5)26(33)35-27(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 485.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 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]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58867219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).