methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H27BrN2O3 — CID 140809101

IUPACmethyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C1=CC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-14(2)20(24-22(27)28-3)21(26)25-12-4-5-19(25)17-7-6-16(13-17)15-8-10-18(23)11-9-15/h6-11,14,19-20H,4-5,12-13H2,1-3H3,(H,24,27)/t19?,20-/m0/s1
InChIKeyCJVJOKRNNCJVLH-ANYOKISRSA-N
MW447.37 g/mol
LogP4.53
Rot. Bonds5

About methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809101) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID140809101
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Namemethyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C1=CC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-14(2)20(24-22(27)28-3)21(26)25-12-4-5-19(25)17-7-6-16(13-17)15-8-10-18(23)11-9-15/h6-11,14,19-20H,4-5,12-13H2,1-3H3,(H,24,27)/t19?,20-/m0/s1
InChIKeyCJVJOKRNNCJVLH-ANYOKISRSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-(4-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11494672
(2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895802
(2S,3S)-2-amino-3-(4-bromophenyl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 10087948
(3S,6S)-4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3,6-diisobutyl-piperazin-2-one
CID 76332507
methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
CID 11341461
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
CID 11540350
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxohex-4-en-2-yl]carbamate
CID 11683917
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 11719809
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
tert-butyl N-[3-(4-bromophenyl)-4-cyclopropyl-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071747
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 59205299
(3s)-1-[(2s,3s)-2-[(Tert-butoxycarbonyl)amino]-3-(4-bromophenyl)-1-oxobutanyl]-3-fluoropyrrolidine
CID 59205313

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=CC=C(c2ccc(Br)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CJVJOKRNNCJVLH-ANYOKISRSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)20(24-22(27)28-3)21(26)25-12-4-5-19(25)17-7-6-16(13-17)15-8-10-18(23)11-9-15/h6-11,14,19-20H,4-5,12-13H2,1-3H3,(H,24,27)/t19?,20-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 447.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).