tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate

C27H31N3O3 — CID 165115980

IUPACtert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)cn1C)c1cccc2ccccc12
InChIInChI=1S/C27H31N3O3/c1-18(22-12-8-10-19-9-6-7-11-23(19)22)28-25(31)24-15-21(16-29(24)5)20-13-14-30(17-20)26(32)33-27(2,3)4/h6-13,15-16,18H,14,17H2,1-5H3,(H,28,31)/t18-/m1/s1
InChIKeyUNFBLHLEAJMLCF-GOSISDBHSA-N
MW445.56 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 165115980) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID165115980
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nametert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)cn1C)c1cccc2ccccc12
InChIInChI=1S/C27H31N3O3/c1-18(22-12-8-10-19-9-6-7-11-23(19)22)28-25(31)24-15-21(16-29(24)5)20-13-14-30(17-20)26(32)33-27(2,3)4/h6-13,15-16,18H,14,17H2,1-5H3,(H,28,31)/t18-/m1/s1
InChIKeyUNFBLHLEAJMLCF-GOSISDBHSA-N
XLogP5.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
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CID 58641264
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tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
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tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
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CID 35704649
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N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
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N-(1-naphthalen-1-ylethyl)propanamide
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N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
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tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate (CID 165115980) is tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate is C[C@@H](NC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)cn1C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UNFBLHLEAJMLCF-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(22-12-8-10-19-9-6-7-11-23(19)22)28-25(31)24-15-21(16-29(24)5)20-13-14-30(17-20)26(32)33-27(2,3)4/h6-13,15-16,18H,14,17H2,1-5H3,(H,28,31)/t18-/m1/s1.
What are the key properties of tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrol-3-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 165115980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).