methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C27H33BrN2O4 — CID 140809185

IUPACmethyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)C1CCOCC1
InChIInChI=1S/C27H33BrN2O4/c1-33-27(32)29-25(18-11-14-34-15-12-18)26(31)30-13-3-6-24(30)23-16-22(20-4-2-5-21(20)23)17-7-9-19(28)10-8-17/h7-10,18,24-25H,2-6,11-16H2,1H3,(H,29,32)
InChIKeyHYQCFDZQQBRIOT-UHFFFAOYSA-N
MW529.48 g/mol
LogP5.23
Rot. Bonds5

About methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 140809185) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID140809185
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Namemethyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)C1CCOCC1
InChIInChI=1S/C27H33BrN2O4/c1-33-27(32)29-25(18-11-14-34-15-12-18)26(31)30-13-3-6-24(30)23-16-22(20-4-2-5-21(20)23)17-7-9-19(28)10-8-17/h7-10,18,24-25H,2-6,11-16H2,1H3,(H,29,32)
InChIKeyHYQCFDZQQBRIOT-UHFFFAOYSA-N
XLogP5.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide
CID 120793746
methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129019001
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-[(2S,3R)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809126
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 140809147
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 140809180
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)-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
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-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 155053407
methyl N-[(2S,3R)-1-[(2R)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 159153384

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of 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) is methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)C1CCOCC1.
What is the InChIKey of methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is HYQCFDZQQBRIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-33-27(32)29-25(18-11-14-34-15-12-18)26(31)30-13-3-6-24(30)23-16-22(20-4-2-5-21(20)23)17-7-9-19(28)10-8-17/h7-10,18,24-25H,2-6,11-16H2,1H3,(H,29,32).
What are the key properties of methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 529.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 140809185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).