(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one

C22H23BrN2O3 — CID 140809111

IUPAC(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCCC2C2=C3CCCC3=C(c3ccc(Br)cc3)C2)CO1
InChIInChI=1S/C22H23BrN2O3/c23-14-8-6-13(7-9-14)17-11-18(16-4-1-3-15(16)17)20-5-2-10-25(20)21(26)19-12-28-22(27)24-19/h6-9,19-20H,1-5,10-12H2,(H,24,27)/t19-,20?/m0/s1
InChIKeyCNBVUPYTVVFOCX-XJDOXCRVSA-N
MW443.34 g/mol
LogP4.19
Rot. Bonds3

About (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 140809111) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID140809111
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCCC2C2=C3CCCC3=C(c3ccc(Br)cc3)C2)CO1
InChIInChI=1S/C22H23BrN2O3/c23-14-8-6-13(7-9-14)17-11-18(16-4-1-3-15(16)17)20-5-2-10-25(20)21(26)19-12-28-22(27)24-19/h6-9,19-20H,1-5,10-12H2,(H,24,27)/t19-,20?/m0/s1
InChIKeyCNBVUPYTVVFOCX-XJDOXCRVSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3,5-dihydro-1H-cyclopenta[c]furan-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 147279536
methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)-3,5-dihydro-1H-cyclopenta[c]furan-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 147279537
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-[(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
methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158589701
methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 159361611
methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 159361612

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one (CID 140809111) is (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one is O=C1N[C@H](C(=O)N2CCCC2C2=C3CCCC3=C(c3ccc(Br)cc3)C2)CO1.
What is the InChIKey of (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is CNBVUPYTVVFOCX-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c23-14-8-6-13(7-9-14)17-11-18(16-4-1-3-15(16)17)20-5-2-10-25(20)21(26)19-12-28-22(27)24-19/h6-9,19-20H,1-5,10-12H2,(H,24,27)/t19-,20?/m0/s1.
What are the key properties of (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 443.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140809111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).