methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C22H26BrN3O4 — CID 140809147

IUPACmethyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CCOC1
InChIInChI=1S/C22H26BrN3O4/c1-29-22(28)25-20(15-8-10-30-13-15)21(27)26-9-2-3-19(26)18-11-16(12-24-18)14-4-6-17(23)7-5-14/h4-7,12,15,19-20H,2-3,8-11,13H2,1H3,(H,25,28)/t15?,19-,20?/m0/s1
InChIKeyGOVXZEXCSKEFSD-YHDJDMAPSA-N
MW476.37 g/mol
LogP3.39
Rot. Bonds5

About methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 140809147) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
PubChem CID140809147
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Namemethyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CCOC1
InChIInChI=1S/C22H26BrN3O4/c1-29-22(28)25-20(15-8-10-30-13-15)21(27)26-9-2-3-19(26)18-11-16(12-24-18)14-4-6-17(23)7-5-14/h4-7,12,15,19-20H,2-3,8-11,13H2,1H3,(H,25,28)/t15?,19-,20?/m0/s1
InChIKeyGOVXZEXCSKEFSD-YHDJDMAPSA-N
XLogP3.39
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
CID 140809105
methyl N-[(2S,3R)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809108
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809119
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 140809131
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809148
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-[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-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809219
methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 140809241

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?
The IUPAC name of 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) is methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C1CCOC1.
What is the InChIKey of methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?
The InChIKey is GOVXZEXCSKEFSD-YHDJDMAPSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-29-22(28)25-20(15-8-10-30-13-15)21(27)26-9-2-3-19(26)18-11-16(12-24-18)14-4-6-17(23)7-5-14/h4-7,12,15,19-20H,2-3,8-11,13H2,1H3,(H,25,28)/t15?,19-,20?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 476.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 140809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).