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

C25H32BrF2N3O4 — CID 152929487

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1C12CC1CC=C(c1ccc(Br)cc1)N2)C(C)C
InChIInChI=1S/C25H32BrF2N3O4/c1-14(2)21(29-24(33)34-3)22(32)31-12-15(13-35-23(27)28)10-20(31)25-11-17(25)6-9-19(30-25)16-4-7-18(26)8-5-16/h4-5,7-9,14-15,17,20-21,23,30H,6,10-13H2,1-3H3,(H,29,33)/t15-,17?,20-,21-,25?/m0/s1
InChIKeyUKRHEELYOJTYON-ONVNZFGASA-N
MW556.45 g/mol
LogP4.38
Rot. Bonds8

About 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

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 (PubChem CID 152929487) has the molecular formula C25H32BrF2N3O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID152929487
Molecular FormulaC25H32BrF2N3O4
Molecular Weight556.45 g/mol
Exact Mass555.15
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1C12CC1CC=C(c1ccc(Br)cc1)N2)C(C)C
InChIInChI=1S/C25H32BrF2N3O4/c1-14(2)21(29-24(33)34-3)22(32)31-12-15(13-35-23(27)28)10-20(31)25-11-17(25)6-9-19(30-25)16-4-7-18(26)8-5-16/h4-5,7-9,14-15,17,20-21,23,30H,6,10-13H2,1-3H3,(H,29,33)/t15-,17?,20-,21-,25?/m0/s1
InChIKeyUKRHEELYOJTYON-ONVNZFGASA-N
XLogP4.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1C12CC1CC=C(c1ccc(Br)cc1)N2)C(C)C.
What is the InChIKey of 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?
The InChIKey is UKRHEELYOJTYON-ONVNZFGASA-N. The full InChI is InChI=1S/C25H32BrF2N3O4/c1-14(2)21(29-24(33)34-3)22(32)31-12-15(13-35-23(27)28)10-20(31)25-11-17(25)6-9-19(30-25)16-4-7-18(26)8-5-16/h4-5,7-9,14-15,17,20-21,23,30H,6,10-13H2,1-3H3,(H,29,33)/t15-,17?,20-,21-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152929487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).