ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate

C20H28BrN3O3 — CID 97100239

IUPACethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C20H28BrN3O3/c1-2-27-20(26)24-9-4-5-16(14-24)19(25)22-12-15-8-10-23(13-15)18-7-3-6-17(21)11-18/h3,6-7,11,15-16H,2,4-5,8-10,12-14H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyLTKDBVBHHOLMNJ-HZPDHXFCSA-N
MW438.37 g/mol
LogP3.26
Rot. Bonds5

About ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate

ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97100239) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID97100239
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Nameethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C20H28BrN3O3/c1-2-27-20(26)24-9-4-5-16(14-24)19(25)22-12-15-8-10-23(13-15)18-7-3-6-17(21)11-18/h3,6-7,11,15-16H,2,4-5,8-10,12-14H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyLTKDBVBHHOLMNJ-HZPDHXFCSA-N
XLogP3.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95159702
1-N-(3-methylphenyl)-3-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,3-dicarboxamide
CID 55836349
(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 98798412
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
CID 95149723
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 119864049

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 97100239) is ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)C1.
What is the InChIKey of ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is LTKDBVBHHOLMNJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-2-27-20(26)24-9-4-5-16(14-24)19(25)22-12-15-8-10-23(13-15)18-7-3-6-17(21)11-18/h3,6-7,11,15-16H,2,4-5,8-10,12-14H2,1H3,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 438.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).