tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C22H24BrClN2O3 — CID 71481971

IUPACtert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C22H24BrClN2O3/c1-22(2,3)29-21(28)26-12-18(14-4-6-15(23)7-5-14)19(13-26)20(27)25-17-10-8-16(24)9-11-17/h4-11,18-19H,12-13H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyRBFOFDRYWAKSTB-MOPGFXCFSA-N
MW479.80 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71481971) has the molecular formula C22H24BrClN2O3 and a molecular weight of 479.80 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID71481971
Molecular FormulaC22H24BrClN2O3
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Nametert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C22H24BrClN2O3/c1-22(2,3)29-21(28)26-12-18(14-4-6-15(23)7-5-14)19(13-26)20(27)25-17-10-8-16(24)9-11-17/h4-11,18-19H,12-13H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyRBFOFDRYWAKSTB-MOPGFXCFSA-N
XLogP5.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71482115
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 71481971) is tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RBFOFDRYWAKSTB-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24BrClN2O3/c1-22(2,3)29-21(28)26-12-18(14-4-6-15(23)7-5-14)19(13-26)20(27)25-17-10-8-16(24)9-11-17/h4-11,18-19H,12-13H2,1-3H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 479.80 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).