(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide

C13H21Br2NO — CID 27520020

IUPAC(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)CC1(Br)Br
InChIInChI=1S/C13H21Br2NO/c1-8-5-4-6-10(9(8)2)16-11(17)12(3)7-13(12,14)15/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m1/s1
InChIKeyONPFGMBLRBYCSL-MWGHHZFTSA-N
MW367.13 g/mol
LogP3.82
Rot. Bonds2

About (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide

(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 27520020) has the molecular formula C13H21Br2NO and a molecular weight of 367.13 g/mol. Its IUPAC name is (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide
PubChem CID27520020
Molecular FormulaC13H21Br2NO
Molecular Weight367.13 g/mol
Exact Mass365.00
IUPAC Name(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)CC1(Br)Br
InChIInChI=1S/C13H21Br2NO/c1-8-5-4-6-10(9(8)2)16-11(17)12(3)7-13(12,14)15/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m1/s1
InChIKeyONPFGMBLRBYCSL-MWGHHZFTSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dichloro-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 124713654
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 5074995
N-(2,3-dimethylcyclohexyl)-2-hydroxy-2-methylpropanamide
CID 103429431
(2S)-2-amino-N-(2,3-dimethylcyclohexyl)-3-methylbutanamide
CID 61148874
N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
N-(2,3-dimethylcyclohexyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119676189
1-tert-butyl-3-(2,3-dimethylcyclohexyl)urea
CID 115569990
(2S)-2-amino-N-(2,3-dimethylcyclohexyl)butanamide
CID 79025321
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide (CID 27520020) is (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)CC1(Br)Br.
What is the InChIKey of (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is ONPFGMBLRBYCSL-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H21Br2NO/c1-8-5-4-6-10(9(8)2)16-11(17)12(3)7-13(12,14)15/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,12-/m1/s1.
What are the key properties of (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide?
(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 367.13 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 27520020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).