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

C25H31BrN2O4 — CID 140809126

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C25H31BrN2O4/c1-15(31-2)23(27-25(30)32-3)24(29)28-13-5-8-22(28)21-14-20(18-6-4-7-19(18)21)16-9-11-17(26)12-10-16/h9-12,15,22-23H,4-8,13-14H2,1-3H3,(H,27,30)/t15-,22+,23+/m1/s1
InChIKeyKJOXVEHTTWJDKO-QABPDZFRSA-N
MW503.44 g/mol
LogP4.84
Rot. Bonds6

About 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

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 (PubChem CID 140809126) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140809126
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C25H31BrN2O4/c1-15(31-2)23(27-25(30)32-3)24(29)28-13-5-8-22(28)21-14-20(18-6-4-7-19(18)21)16-9-11-17(26)12-10-16/h9-12,15,22-23H,4-8,13-14H2,1-3H3,(H,27,30)/t15-,22+,23+/m1/s1
InChIKeyKJOXVEHTTWJDKO-QABPDZFRSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 70822399
tert-butyl N-[1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 77929152
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,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809108
(4S)-4-[2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 140809111
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-[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,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809200
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)[C@@H](C)OC.
What is the InChIKey of 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?
The InChIKey is KJOXVEHTTWJDKO-QABPDZFRSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-15(31-2)23(27-25(30)32-3)24(29)28-13-5-8-22(28)21-14-20(18-6-4-7-19(18)21)16-9-11-17(26)12-10-16/h9-12,15,22-23H,4-8,13-14H2,1-3H3,(H,27,30)/t15-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140809126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).