tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate

C28H29Cl2N3O3 — CID 171793539

IUPACtert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C28H29Cl2N3O3/c1-28(2,3)36-27(34)33-12-4-5-21(33)16-35-25-15-20(31-19-9-6-17(29)7-10-19)14-23-22-13-18(30)8-11-24(22)32-26(23)25/h6-11,13-15,21,31-32H,4-5,12,16H2,1-3H3
InChIKeyOZINZSBFHMKXNT-UHFFFAOYSA-N
MW526.46 g/mol
LogP8.15
Rot. Bonds5

About tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 171793539) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID171793539
Molecular FormulaC28H29Cl2N3O3
Molecular Weight526.46 g/mol
Exact Mass525.16
IUPAC Nametert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C28H29Cl2N3O3/c1-28(2,3)36-27(34)33-12-4-5-21(33)16-35-25-15-20(31-19-9-6-17(29)7-10-19)14-23-22-13-18(30)8-11-24(22)32-26(23)25/h6-11,13-15,21,31-32H,4-5,12,16H2,1-3H3
InChIKeyOZINZSBFHMKXNT-UHFFFAOYSA-N
XLogP8.15
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 44819169
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CID 59204984
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
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tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 68963660
tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 171793539) is tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1cc(Nc2ccc(Cl)cc2)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is OZINZSBFHMKXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-28(2,3)36-27(34)33-12-4-5-21(33)16-35-25-15-20(31-19-9-6-17(29)7-10-19)14-23-22-13-18(30)8-11-24(22)32-26(23)25/h6-11,13-15,21,31-32H,4-5,12,16H2,1-3H3.
What are the key properties of tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 526.46 g/mol, XLogP of 8.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171793539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).