methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H31BrN2O4 — CID 159085085

IUPACmethyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C25H31BrN2O4/c1-15(2)22(27-25(30)31-3)24(29)28-12-4-7-21(28)20-14-19(16-8-10-17(26)11-9-16)23-18(20)6-5-13-32-23/h8-11,15,21-22H,4-7,12-14H2,1-3H3,(H,27,30)/t21-,22+/m1/s1
InChIKeyASOHQLMSQXLJAY-YADHBBJMSA-N
MW503.44 g/mol
LogP5.04
Rot. Bonds5

About methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159085085) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159085085
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Namemethyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C25H31BrN2O4/c1-15(2)22(27-25(30)31-3)24(29)28-12-4-7-21(28)20-14-19(16-8-10-17(26)11-9-16)23-18(20)6-5-13-32-23/h8-11,15,21-22H,4-7,12-14H2,1-3H3,(H,27,30)/t21-,22+/m1/s1
InChIKeyASOHQLMSQXLJAY-YADHBBJMSA-N
XLogP5.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809101
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)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809229
methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3,5-dihydro-1H-cyclopenta[c]furan-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 147279536
methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)-3,5-dihydro-1H-cyclopenta[c]furan-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 147279537
methyl N-[(2R)-1-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 152916039
methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159657557
methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158589701

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159085085) is methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ASOHQLMSQXLJAY-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-15(2)22(27-25(30)31-3)24(29)28-12-4-7-21(28)20-14-19(16-8-10-17(26)11-9-16)23-18(20)6-5-13-32-23/h8-11,15,21-22H,4-7,12-14H2,1-3H3,(H,27,30)/t21-,22+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.44 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159085085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).