methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate

C21H24BrN3O3 — CID 140809105

IUPACmethyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CC1
InChIInChI=1S/C21H24BrN3O3/c1-28-21(27)24-19(14-4-5-14)20(26)25-10-2-3-18(25)17-11-15(12-23-17)13-6-8-16(22)9-7-13/h6-9,12,14,18-19H,2-5,10-11H2,1H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyIEAMLSRPFVPROW-OALUTQOASA-N
MW446.35 g/mol
LogP3.76
Rot. Bonds5

About methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate (PubChem CID 140809105) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
PubChem CID140809105
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CC1
InChIInChI=1S/C21H24BrN3O3/c1-28-21(27)24-19(14-4-5-14)20(26)25-10-2-3-18(25)17-11-15(12-23-17)13-6-8-16(22)9-7-13/h6-9,12,14,18-19H,2-5,10-11H2,1H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyIEAMLSRPFVPROW-OALUTQOASA-N
XLogP3.76
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 69371721
methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromo-3-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809163
2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160736423
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159502288
methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545509
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522733
methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77306466
methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372
methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate
CID 123931579
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate (CID 140809105) is methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?
The InChIKey is IEAMLSRPFVPROW-OALUTQOASA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-28-21(27)24-19(14-4-5-14)20(26)25-10-2-3-18(25)17-11-15(12-23-17)13-6-8-16(22)9-7-13/h6-9,12,14,18-19H,2-5,10-11H2,1H3,(H,24,27)/t18-,19-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate has a molecular weight of 446.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate is sourced from PubChem (CID 140809105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).