ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate

C14H22BrN3O2 — CID 163463643

IUPACethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=C(CN2CC[C@@H](N)C2)C(Br)C1
InChIInChI=1S/C14H22BrN3O2/c1-2-20-14(19)11-6-12(15)9(5-13(11)17)7-18-4-3-10(16)8-18/h5,10,12H,2-4,6-8,16-17H2,1H3/t10-,12?/m1/s1
InChIKeyBQRLQRWNFHEBTG-RWANSRKNSA-N
MW344.25 g/mol
LogP0.89
Rot. Bonds4

About ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate

ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate (PubChem CID 163463643) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate
PubChem CID163463643
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Nameethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=C(CN2CC[C@@H](N)C2)C(Br)C1
InChIInChI=1S/C14H22BrN3O2/c1-2-20-14(19)11-6-12(15)9(5-13(11)17)7-18-4-3-10(16)8-18/h5,10,12H,2-4,6-8,16-17H2,1H3/t10-,12?/m1/s1
InChIKeyBQRLQRWNFHEBTG-RWANSRKNSA-N
XLogP0.89
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 167768464
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2-[(3S)-3-aminopyrrolidin-1-yl]-N-ethyl-N-phenylacetamide;hydrochloride
CID 119933615
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
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(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
2-(3-aminopyrrolidin-1-yl)-1-(4-ethylphenyl)ethanone
CID 55029859
ethyl 2-[[2-(3-aminopyrrolidin-1-yl)acetyl]amino]acetate
CID 112707932
methyl 2-[(3S)-3-aminopyrrolidin-1-yl]acetate
CID 94340238
2-[(3S)-3-aminopyrrolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 81491532
(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 120836290
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate (CID 163463643) is ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(N)C=C(CN2CC[C@@H](N)C2)C(Br)C1.
What is the InChIKey of ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BQRLQRWNFHEBTG-RWANSRKNSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-2-20-14(19)11-6-12(15)9(5-13(11)17)7-18-4-3-10(16)8-18/h5,10,12H,2-4,6-8,16-17H2,1H3/t10-,12?/m1/s1.
What are the key properties of ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate?
ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 344.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163463643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).