tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H42FN3O4 — CID 58866556

IUPACtert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)N(c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)C(C)C)cc1
InChIInChI=1S/C30H42FN3O4/c1-8-9-18-37-25-13-10-22(11-14-25)28(35)34(21(2)3)23-12-15-27(26(31)19-23)33-17-16-24(20-33)32(7)29(36)38-30(4,5)6/h10-15,19,21,24H,8-9,16-18,20H2,1-7H3
InChIKeyHYASGRJZUFWVHG-UHFFFAOYSA-N
MW527.68 g/mol
LogP6.51
Rot. Bonds9

About tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58866556) has the molecular formula C30H42FN3O4 and a molecular weight of 527.68 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58866556
Molecular FormulaC30H42FN3O4
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)N(c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)C(C)C)cc1
InChIInChI=1S/C30H42FN3O4/c1-8-9-18-37-25-13-10-22(11-14-25)28(35)34(21(2)3)23-12-15-27(26(31)19-23)33-17-16-24(20-33)32(7)29(36)38-30(4,5)6/h10-15,19,21,24H,8-9,16-18,20H2,1-7H3
InChIKeyHYASGRJZUFWVHG-UHFFFAOYSA-N
XLogP6.51
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 56.51
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58866556) is tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate is CCCCOc1ccc(C(=O)N(c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HYASGRJZUFWVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O4/c1-8-9-18-37-25-13-10-22(11-14-25)28(35)34(21(2)3)23-12-15-27(26(31)19-23)33-17-16-24(20-33)32(7)29(36)38-30(4,5)6/h10-15,19,21,24H,8-9,16-18,20H2,1-7H3.
What are the key properties of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 527.68 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58866556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).