tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate

C27H32N4O5 — CID 18536345

IUPACtert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
SMILESCOCCn1c(COc2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2)nc2cc(C#N)ccc21
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(32)30-12-11-22(17-30)35-21-8-6-20(7-9-21)34-18-25-29-23-15-19(16-28)5-10-24(23)31(25)13-14-33-4/h5-10,15,22H,11-14,17-18H2,1-4H3
InChIKeyDCTGYGBKVMSXLW-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 18536345) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
PubChem CID18536345
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
SMILESCOCCn1c(COc2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2)nc2cc(C#N)ccc21
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(32)30-12-11-22(17-30)35-21-8-6-20(7-9-21)34-18-25-29-23-15-19(16-28)5-10-24(23)31(25)13-14-33-4/h5-10,15,22H,11-14,17-18H2,1-4H3
InChIKeyDCTGYGBKVMSXLW-UHFFFAOYSA-N
XLogP4.52
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
CID 18536453
tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 57010292
tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 11081625
(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 22944148
3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid
CID 67593284
diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate
CID 139614521
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116829
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate
CID 68830389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate (CID 18536345) is tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate is COCCn1c(COc2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2)nc2cc(C#N)ccc21.
What is the InChIKey of tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is DCTGYGBKVMSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)36-26(32)30-12-11-22(17-30)35-21-8-6-20(7-9-21)34-18-25-29-23-15-19(16-28)5-10-24(23)31(25)13-14-33-4/h5-10,15,22H,11-14,17-18H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18536345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).