methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H30BrN3O4 — CID 144904057

IUPACmethyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1NC(c2ccc(Br)cc2)=C2OCCC21)C(C)C
InChIInChI=1S/C23H30BrN3O4/c1-13(2)18(26-23(29)30-3)22(28)27-11-4-5-17(27)20-16-10-12-31-21(16)19(25-20)14-6-8-15(24)9-7-14/h6-9,13,16-18,20,25H,4-5,10-12H2,1-3H3,(H,26,29)/t16?,17-,18+,20?/m1/s1
InChIKeyHQDHFSFIRXCQTE-NNVNDSJASA-N
MW492.41 g/mol
LogP3.50
Rot. Bonds5

About methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144904057) has the molecular formula C23H30BrN3O4 and a molecular weight of 492.41 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID144904057
Molecular FormulaC23H30BrN3O4
Molecular Weight492.41 g/mol
Exact Mass491.14
IUPAC Namemethyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1NC(c2ccc(Br)cc2)=C2OCCC21)C(C)C
InChIInChI=1S/C23H30BrN3O4/c1-13(2)18(26-23(29)30-3)22(28)27-11-4-5-17(27)20-16-10-12-31-21(16)19(25-20)14-6-8-15(24)9-7-14/h6-9,13,16-18,20,25H,4-5,10-12H2,1-3H3,(H,26,29)/t16?,17-,18+,20?/m1/s1
InChIKeyHQDHFSFIRXCQTE-NNVNDSJASA-N
XLogP3.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-2-[3-(4-bromophenyl)-2-azabicyclo[4.1.0]hept-3-en-1-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 152929487
methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 140809185
methyl N-[(2S)-1-[(2S,4S)-2-[(2R)-5-(4-bromophenyl)-2,3-dihydro-1H-pyrrol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144090438
ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634240
(10E,12R,13S,16S)-13-(4-bromophenyl)-12-methyl-7-oxa-1,14-diazabicyclo[14.3.0]nonadec-10-ene-2,8,15-trione
CID 124080293
(10E,12S,13R,16R)-13-(4-bromophenyl)-12-methyl-7-oxa-1,14-diazabicyclo[14.3.0]nonadec-10-ene-2,8,15-trione
CID 124080295
(10E,12S,13R,16S)-13-(4-bromophenyl)-12-methyl-7-oxa-1,14-diazabicyclo[14.3.0]nonadec-10-ene-2,8,15-trione
CID 124080296
methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634241

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144904057) is methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1NC(c2ccc(Br)cc2)=C2OCCC21)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HQDHFSFIRXCQTE-NNVNDSJASA-N. The full InChI is InChI=1S/C23H30BrN3O4/c1-13(2)18(26-23(29)30-3)22(28)27-11-4-5-17(27)20-16-10-12-31-21(16)19(25-20)14-6-8-15(24)9-7-14/h6-9,13,16-18,20,25H,4-5,10-12H2,1-3H3,(H,26,29)/t16?,17-,18+,20?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 492.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144904057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).