1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea

C14H20BrN3O2 — CID 96523423

IUPAC1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CCN(c2ccccc2Br)C1
InChIInChI=1S/C14H20BrN3O2/c1-20-9-7-16-14(19)17-11-6-8-18(10-11)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyDICZIDXDHBDHNP-LLVKDONJSA-N
MW342.24 g/mol
LogP1.97
Rot. Bonds5

About 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea

1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea (PubChem CID 96523423) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
PubChem CID96523423
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CCN(c2ccccc2Br)C1
InChIInChI=1S/C14H20BrN3O2/c1-20-9-7-16-14(19)17-11-6-8-18(10-11)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyDICZIDXDHBDHNP-LLVKDONJSA-N
XLogP1.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111922459
(2S)-2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119884424
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119884373
4-(2-bromophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105123
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
N-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 95620420
N-[(3S)-1-(2-bromophenyl)pyrrolidin-3-yl]pyridazine-4-carboxamide
CID 124573736
3-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methylbutanamide
CID 120503919
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004212

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea (CID 96523423) is 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)N[C@@H]1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The InChIKey is DICZIDXDHBDHNP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-20-9-7-16-14(19)17-11-6-8-18(10-11)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1.
What are the key properties of 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea has a molecular weight of 342.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 96523423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).