(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

C14H21Br2NO — CID 100705817

IUPAC(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@]1(C)CC1(Br)Br)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H21Br2NO/c1-8(11-6-9-3-4-10(11)5-9)17-12(18)13(2)7-14(13,15)16/h8-11H,3-7H2,1-2H3,(H,17,18)/t8-,9+,10+,11-,13+/m0/s1
InChIKeyNAIUYHATLLRLEU-FTEPDLOASA-N
MW379.14 g/mol
LogP3.82
Rot. Bonds3

About (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (PubChem CID 100705817) has the molecular formula C14H21Br2NO and a molecular weight of 379.14 g/mol. Its IUPAC name is (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
PubChem CID100705817
Molecular FormulaC14H21Br2NO
Molecular Weight379.14 g/mol
Exact Mass377.00
IUPAC Name(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@]1(C)CC1(Br)Br)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H21Br2NO/c1-8(11-6-9-3-4-10(11)5-9)17-12(18)13(2)7-14(13,15)16/h8-11H,3-7H2,1-2H3,(H,17,18)/t8-,9+,10+,11-,13+/m0/s1
InChIKeyNAIUYHATLLRLEU-FTEPDLOASA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98126823
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98219100
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide
CID 80593373
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80598331

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (CID 100705817) is (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is C[C@H](NC(=O)[C@@]1(C)CC1(Br)Br)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The InChIKey is NAIUYHATLLRLEU-FTEPDLOASA-N. The full InChI is InChI=1S/C14H21Br2NO/c1-8(11-6-9-3-4-10(11)5-9)17-12(18)13(2)7-14(13,15)16/h8-11H,3-7H2,1-2H3,(H,17,18)/t8-,9+,10+,11-,13+/m0/s1.
What are the key properties of (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide has a molecular weight of 379.14 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 100705817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).