tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate

C23H27BrN2O4 — CID 122634579

IUPACtert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NCC(=O)c3ccccc3)cc2Br)C1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-11-18(15-26)29-21-10-9-17(13-19(21)24)25-14-20(27)16-7-5-4-6-8-16/h4-10,13,18,25H,11-12,14-15H2,1-3H3
InChIKeyBZIXTCUSXVWRNU-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 122634579) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
PubChem CID122634579
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Nametert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NCC(=O)c3ccccc3)cc2Br)C1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-11-18(15-26)29-21-10-9-17(13-19(21)24)25-14-20(27)16-7-5-4-6-8-16/h4-10,13,18,25H,11-12,14-15H2,1-3H3
InChIKeyBZIXTCUSXVWRNU-UHFFFAOYSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate (CID 122634579) is tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NCC(=O)c3ccccc3)cc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is BZIXTCUSXVWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-11-18(15-26)29-21-10-9-17(13-19(21)24)25-14-20(27)16-7-5-4-6-8-16/h4-10,13,18,25H,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122634579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).